data_[Ca4In4Br8]
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 [Cm]
_cell_length_a [15.4353]
_cell_length_b [4.1281]
_cell_length_c [9.5865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaInBr2]
_chemical_formula_sum '[Ca4 In4 Br8]'
_cell_volume [581.4936]
_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  2  0.3303  0.5000  0.2726  1
  Ca  Ca1  2  0.4982  0.5000  0.0387  1
  In  In2  2  0.2028  0.5000  0.6277  1
  In  In3  2  0.3378  0.0000  0.5732  1
  Br  Br4  2  0.0187  0.5000  0.8496  1
  Br  Br5  2  0.1897  0.0000  0.2295  1
  Br  Br6  2  0.3062  0.5000  0.9632  1
  Br  Br7  2  0.4759  0.0000  0.2652  1
]