data_[Ca4In8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6978]
_cell_length_b [13.4445]
_cell_length_c [9.0143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca(InBr3)2]
_chemical_formula_sum '[Ca4 In8 Br24]'
_cell_volume [1526.0802]
_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  0.0000  0.0665  0.7500  1
  In  In1  8  0.1810  0.3948  0.7472  1
  Br  Br2  8  0.0956  0.0949  0.1195  1
  Br  Br3  8  0.1379  0.4871  0.4589  1
  Br  Br4  8  0.1693  0.1918  0.7501  1
]