data_[Ca12P4Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3492]
_cell_length_b [12.7010]
_cell_length_c [7.4069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3PBr2]
_chemical_formula_sum '[Ca12 P4 Br8]'
_cell_volume [653.1775]
_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  8  0.2469  0.3203  0.7821  1.0
  Ca  Ca1  4  0.2120  0.5000  0.2140  1.0
  P  P2  4  0.0000  0.3323  0.0000  1.0
  Br  Br3  4  0.0000  0.1582  0.5000  1.0
  Br  Br4  2  0.0000  0.0000  0.0000  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]