data_[Ca32P16Br8]
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 [Fd-3m]
_cell_length_a [12.1923]
_cell_length_b [12.1923]
_cell_length_c [12.1923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ca4P2Br]
_chemical_formula_sum '[Ca32 P16 Br8]'
_cell_volume [1812.3971]
_cell_formula_units_Z [8]
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  32  0.1068  0.1068  0.3932  1
  P  P1  16  0.1250  0.1250  0.6250  1
  Br  Br2  8  0.0000  0.0000  0.0000  1
]