data_[Ca4Br8]
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 [P6_3/mmc]
_cell_length_a [7.1798]
_cell_length_b [7.1798]
_cell_length_c [15.7327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CaBr2]
_chemical_formula_sum '[Ca4 Br8]'
_cell_volume [702.3516]
_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  4  0.3333  0.6667  0.8588  1
  Br  Br1  6  0.1621  0.3242  0.7500  1
  Br  Br2  2  0.0000  0.0000  0.0000  1
]