data_[Ca6Br12]
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 [P4bm]
_cell_length_a [11.0559]
_cell_length_b [11.0559]
_cell_length_c [18.1993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [CaBr2]
_chemical_formula_sum '[Ca6 Br12]'
_cell_volume [2224.5460]
_cell_formula_units_Z [6]
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  0.2370  0.2630  0.5094  1
  Ca  Ca1  2  0.0000  0.5000  0.4858  1
  Br  Br2  8  0.0114  0.7432  0.5578  1
  Br  Br3  4  0.1387  0.3613  0.3820  1
]