# generated using pymatgen
data_Ca6TiAl5Si6(O5F)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40492700
_cell_length_b   5.40725788
_cell_length_c   38.50679381
_cell_angle_alpha   91.65765246
_cell_angle_beta   91.67164256
_cell_angle_gamma   105.71598908
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca6TiAl5Si6(O5F)5
_chemical_formula_sum   'Ca12 Ti2 Al10 Si12 O50 F10'
_cell_volume   1082.06714693
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.95555800  0.28460200  0.04346200  1.0
  Ca  Ca1  1  0.46406300  0.79033500  0.20916900  1.0
  Ca  Ca2  1  0.96270000  0.28943400  0.37543600  1.0
  Ca  Ca3  1  0.46259400  0.78934800  0.54205200  1.0
  Ca  Ca4  1  0.54078400  0.21414200  0.12662100  1.0
  Ca  Ca5  1  0.96159600  0.28837700  0.70823800  1.0
  Ca  Ca6  1  0.03951300  0.71292100  0.29218100  1.0
  Ca  Ca7  1  0.46009600  0.79216800  0.87188100  1.0
  Ca  Ca8  1  0.53935100  0.21262000  0.45873200  1.0
  Ca  Ca9  1  0.03921900  0.71260500  0.62531800  1.0
  Ca  Ca10  1  0.53885600  0.21190500  0.79080900  1.0
  Ca  Ca11  1  0.03065700  0.70235700  0.95588300  1.0
  Ti  Ti12  1  0.24960200  0.24084800  0.91276800  1.0
  Ti  Ti13  1  0.47887400  0.49563000  0.99747900  1.0
  Al  Al14  1  0.75136400  0.74795300  0.08497200  1.0
  Al  Al15  1  0.00156300  0.00082100  0.16740600  1.0
  Al  Al16  1  0.25031700  0.25060600  0.25033900  1.0
  Al  Al17  1  0.50016300  0.49988000  0.33347500  1.0
  Al  Al18  1  0.74971300  0.74998500  0.41672200  1.0
  Al  Al19  1  0.99988400  0.99965900  0.50002200  1.0
  Al  Al20  1  0.24956000  0.24980000  0.58329600  1.0
  Al  Al21  1  0.49965500  0.49960500  0.66648600  1.0
  Al  Al22  1  0.74959600  0.74990600  0.74945200  1.0
  Al  Al23  1  0.00656700  0.00102900  0.83259100  1.0
  Si  Si24  1  0.19063600  0.56239400  0.12625500  1.0
  Si  Si25  1  0.68889300  0.06183200  0.29183400  1.0
  Si  Si26  1  0.18859900  0.56154700  0.45834300  1.0
  Si  Si27  1  0.30960400  0.93658800  0.04489000  1.0
  Si  Si28  1  0.68846900  0.06148400  0.62487000  1.0
  Si  Si29  1  0.81262300  0.43957300  0.20874500  1.0
  Si  Si30  1  0.18790400  0.56034900  0.79011400  1.0
  Si  Si31  1  0.31158200  0.93866100  0.37500800  1.0
  Si  Si32  1  0.68926600  0.06019800  0.95903400  1.0
  Si  Si33  1  0.81150100  0.43857100  0.54161500  1.0
  Si  Si34  1  0.31105700  0.93820300  0.70798000  1.0
  Si  Si35  1  0.81300200  0.44191600  0.87200600  1.0
  O  O36  1  0.30598100  0.16525300  0.01746800  1.0
  O  O37  1  0.91324500  0.50387800  0.10361400  1.0
  O  O38  1  0.80937700  0.67717200  0.18287400  1.0
  O  O39  1  0.42661100  0.55908500  0.10006300  1.0
  O  O40  1  0.24855300  0.83948500  0.14873700  1.0
  O  O41  1  0.41239400  0.00431100  0.26893000  1.0
  O  O42  1  0.24428900  0.66149800  0.02207800  1.0
  O  O43  1  0.30828500  0.17651700  0.34914500  1.0
  O  O44  1  0.07684600  0.94941200  0.07055200  1.0
  O  O45  1  0.92651700  0.05856200  0.26590200  1.0
  O  O46  1  0.74635400  0.33831900  0.31461000  1.0
  O  O47  1  0.91214200  0.50398500  0.43538100  1.0
  O  O48  1  0.59023800  0.99630400  0.06611100  1.0
  O  O49  1  0.75506600  0.16329000  0.18587700  1.0
  O  O50  1  0.80820200  0.67650700  0.51576500  1.0
  O  O51  1  0.57369900  0.44172900  0.23443500  1.0
  O  O52  1  0.42651600  0.55825200  0.43244100  1.0
  O  O53  1  0.19416800  0.32443700  0.15184400  1.0
  O  O54  1  0.24596900  0.83799200  0.48113600  1.0
  O  O55  1  0.41193800  0.00379400  0.60194800  1.0
  O  O56  1  0.08918800  0.49707100  0.23151700  1.0
  O  O57  1  0.25399000  0.66231200  0.35208900  1.0
  O  O58  1  0.30816300  0.17636000  0.68217600  1.0
  O  O59  1  0.07292000  0.94102300  0.40076000  1.0
  O  O60  1  0.92646200  0.05807500  0.59900900  1.0
  O  O61  1  0.69126300  0.82312100  0.31752300  1.0
  O  O62  1  0.74591300  0.33795500  0.64762600  1.0
  O  O63  1  0.91088200  0.50175700  0.76754800  1.0
  O  O64  1  0.58813800  0.99600900  0.39782900  1.0
  O  O65  1  0.75388200  0.16222400  0.51868700  1.0
  O  O66  1  0.79837800  0.67151200  0.84598100  1.0
  O  O67  1  0.57289500  0.44094000  0.56737900  1.0
  O  O68  1  0.42542500  0.55504600  0.76446100  1.0
  O  O69  1  0.19097100  0.32292800  0.48405800  1.0
  O  O70  1  0.24662000  0.83724100  0.81265400  1.0
  O  O71  1  0.41092700  0.99414600  0.93748000  1.0
  O  O72  1  0.08804700  0.49591700  0.56443600  1.0
  O  O73  1  0.25332300  0.66182600  0.68509400  1.0
  O  O74  1  0.19283600  0.05323500  0.87363100  1.0
  O  O75  1  0.07296900  0.94108200  0.73375200  1.0
  O  O76  1  0.91080200  0.04861800  0.93149400  1.0
  O  O77  1  0.69085500  0.82319100  0.65062300  1.0
  O  O78  1  0.75524500  0.33788300  0.98137700  1.0
  O  O79  1  0.58750400  0.99569200  0.73079100  1.0
  O  O80  1  0.75038900  0.16161800  0.85074000  1.0
  O  O81  1  0.59321100  0.45204200  0.90092000  1.0
  O  O82  1  0.30146800  0.44932200  0.95843200  1.0
  O  O83  1  0.19027400  0.32593400  0.81642400  1.0
  O  O84  1  0.08809400  0.50647800  0.89518000  1.0
  O  O85  1  0.70639300  0.83805800  0.98681800  1.0
  F  F86  1  0.70343200  0.55933200  0.04419300  1.0
  F  F87  1  0.19392500  0.05685500  0.20881900  1.0
  F  F88  1  0.80653200  0.94376800  0.12608000  1.0
  F  F89  1  0.69310400  0.55662800  0.37499100  1.0
  F  F90  1  0.30686200  0.44340600  0.29179800  1.0
  F  F91  1  0.19306200  0.05661900  0.54155900  1.0
  F  F92  1  0.80663000  0.94311500  0.45827000  1.0
  F  F93  1  0.69402900  0.55741100  0.70769200  1.0
  F  F94  1  0.30645800  0.44303200  0.62480800  1.0
  F  F95  1  0.80716900  0.94358800  0.79090600  1.0