# generated using pymatgen
data_CaSm6SiBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.26755786
_cell_length_b   9.23721305
_cell_length_c   9.25987048
_cell_angle_alpha   106.78724158
_cell_angle_beta   106.99440087
_cell_angle_gamma   106.81030188
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSm6SiBr12
_chemical_formula_sum   'Ca1 Sm6 Si1 Br12'
_cell_volume   662.60391875
_cell_formula_units_Z   1
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  0.50000000  0.50000000  0.50000000  1.0
  Sm  Sm1  1  0.32037840  0.10509390  0.02677664  1.0
  Sm  Sm2  1  0.02612057  0.32098819  0.10620924  1.0
  Sm  Sm3  1  0.10433259  0.02816145  0.32117435  1.0
  Sm  Sm4  1  0.89566741  0.97183855  0.67882665  1.0
  Sm  Sm5  1  0.97387943  0.67901281  0.89379176  1.0
  Sm  Sm6  1  0.67962260  0.89490610  0.97322436  1.0
  Si  Si7  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br8  1  0.68217243  0.22839614  0.07301487  1.0
  Br  Br9  1  0.37816306  0.46034483  0.15758289  1.0
  Br  Br10  1  0.07424969  0.68389582  0.22851406  1.0
  Br  Br11  1  0.77089619  0.92462152  0.31649016  1.0
  Br  Br12  1  0.45909418  0.15688867  0.37953789  1.0
  Br  Br13  1  0.15870157  0.38142738  0.46143996  1.0
  Br  Br14  1  0.84129843  0.61857362  0.53856004  1.0
  Br  Br15  1  0.54090582  0.84311233  0.62046211  1.0
  Br  Br16  1  0.22910481  0.07537948  0.68350984  1.0
  Br  Br17  1  0.92575031  0.31610418  0.77148694  1.0
  Br  Br18  1  0.62183794  0.53965517  0.84241711  1.0
  Br  Br19  1  0.31782857  0.77160386  0.92698513  1.0