# generated using pymatgen
data_Ca2MnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16536782
_cell_length_b   5.16538925
_cell_length_c   12.63785600
_cell_angle_alpha   78.20729154
_cell_angle_beta   78.20673821
_cell_angle_gamma   89.99861535
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnO4
_chemical_formula_sum   'Ca8 Mn4 O16'
_cell_volume   322.80118400
_cell_formula_units_Z   4
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  0.44919774  0.69918337  0.10155290  1.0
  Ca  Ca1  1  0.30078446  0.55077450  0.39844063  1.0
  Ca  Ca2  1  0.80080812  0.05077021  0.39845030  1.0
  Ca  Ca3  1  0.94919957  0.19917302  0.10155518  1.0
  Ca  Ca4  1  0.19922272  0.94924600  0.60154948  1.0
  Ca  Ca5  1  0.05080506  0.80081431  0.89845260  1.0
  Ca  Ca6  1  0.55077560  0.30080904  0.89844800  1.0
  Ca  Ca7  1  0.69919060  0.44923412  0.60155248  1.0
  Mn  Mn8  1  0.12500481  0.37502987  0.74999858  1.0
  Mn  Mn9  1  0.87500457  0.62495826  0.24999949  1.0
  Mn  Mn10  1  0.62500556  0.87504274  0.75000128  1.0
  Mn  Mn11  1  0.37497986  0.12496656  0.25000002  1.0
  O  O12  1  0.54464248  0.79469699  0.91069820  1.0
  O  O13  1  0.20531251  0.45538382  0.58931549  1.0
  O  O14  1  0.70537164  0.95535012  0.58930507  1.0
  O  O15  1  0.04466772  0.29467416  0.91068495  1.0
  O  O16  1  0.29466666  0.04465710  0.41068578  1.0
  O  O17  1  0.95531511  0.70533283  0.08931011  1.0
  O  O18  1  0.45538561  0.20528453  0.08931116  1.0
  O  O19  1  0.79465579  0.54460451  0.41068885  1.0
  O  O20  1  0.08229645  0.33219454  0.24999537  1.0
  O  O21  1  0.66771564  0.91771282  0.25000536  1.0
  O  O22  1  0.58227840  0.41763919  0.24999795  1.0
  O  O23  1  0.16772404  0.83228137  0.25000194  1.0
  O  O24  1  0.41763638  0.58228502  0.75000541  1.0
  O  O25  1  0.83235693  0.16780144  0.74999482  1.0
  O  O26  1  0.91778291  0.66774211  0.74999808  1.0
  O  O27  1  0.33221607  0.08235945  0.74999950  1.0