data_[Ca8Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4/m]
_cell_length_a [12.2655]
_cell_length_b [12.2655]
_cell_length_c [4.0786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [CaBr]
_chemical_formula_sum '[Ca8 Br8]'
_cell_volume [613.6023]
_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  4  0.1015  0.5981  0.0000  1
  Ca  Ca1  4  0.1802  0.3330  0.5000  1
  Br  Br2  4  0.1597  0.8254  0.0000  1
  Br  Br3  4  0.2768  0.5727  0.5000  1
]