data_[Ca2Br6]
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 [Pm]
_cell_length_a [8.0877]
_cell_length_b [4.1398]
_cell_length_c [9.2442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaBr3]
_chemical_formula_sum '[Ca2 Br6]'
_cell_volume [296.3291]
_cell_formula_units_Z [2]
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  1  0.3486  0.0000  0.7416  1.0
  Ca  Ca1  1  0.5055  0.5000  0.2506  1.0
  Br  Br2  1  0.0014  0.0000  0.2607  1.0
  Br  Br3  1  0.1016  0.5000  0.7208  1.0
  Br  Br4  1  0.2460  0.0000  0.1259  1.0
  Br  Br5  1  0.4623  0.5000  0.5446  1.0
  Br  Br6  1  0.5679  0.5000  0.9640  1.0
  Br  Br7  1  0.7667  0.0000  0.3918  1.0
]