# generated using pymatgen
data_CaPr6FeBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.49261387
_cell_length_b   9.49261417
_cell_length_c   9.49261361
_cell_angle_alpha   106.93774161
_cell_angle_beta   106.93773122
_cell_angle_gamma   106.93773314
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPr6FeBr12
_chemical_formula_sum   'Ca1 Pr6 Fe1 Br12'
_cell_volume   713.57245840
_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
  Pr  Pr1  1  0.97581051  0.89298468  0.68788975  1.0
  Pr  Pr2  1  0.02418949  0.10701532  0.31211025  1.0
  Pr  Pr3  1  0.10701532  0.31211025  0.02418949  1.0
  Pr  Pr4  1  0.31211025  0.02418949  0.10701532  1.0
  Pr  Pr5  1  0.89298468  0.68788975  0.97581051  1.0
  Pr  Pr6  1  0.68788975  0.97581051  0.89298468  1.0
  Fe  Fe7  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br8  1  0.53708208  0.62037933  0.83312005  1.0
  Br  Br9  1  0.46291792  0.37962067  0.16687995  1.0
  Br  Br10  1  0.31967512  0.92873425  0.77932534  1.0
  Br  Br11  1  0.37962067  0.16687995  0.46291792  1.0
  Br  Br12  1  0.92873425  0.77932534  0.31967512  1.0
  Br  Br13  1  0.68032488  0.07126575  0.22067466  1.0
  Br  Br14  1  0.07126575  0.22067466  0.68032488  1.0
  Br  Br15  1  0.77932534  0.31967512  0.92873425  1.0
  Br  Br16  1  0.22067466  0.68032488  0.07126575  1.0
  Br  Br17  1  0.83312005  0.53708208  0.62037933  1.0
  Br  Br18  1  0.16687995  0.46291792  0.37962067  1.0
  Br  Br19  1  0.62037933  0.83312005  0.53708208  1.0