data_[Ca2In2Br6]
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 [Pm]
_cell_length_a [7.4376]
_cell_length_b [18.7574]
_cell_length_c [9.6824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaInBr3]
_chemical_formula_sum '[Ca2 In2 Br6]'
_cell_volume [1344.4395]
_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  0.0343  0.5000  0.5168  1
  Ca  Ca1  1  0.5305  0.5000  0.4845  1
  In  In2  1  0.1411  0.5000  0.1320  1
  In  In3  1  0.7311  0.5000  0.8673  1
  Br  Br4  2  0.2558  0.4003  0.3672  1
  Br  Br5  2  0.7890  0.3998  0.6314  1
  Br  Br6  1  0.3327  0.5000  0.7337  1
  Br  Br7  1  0.7747  0.5000  0.2686  1
]