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 [P2_1/m]
_cell_length_a [9.2542]
_cell_length_b [4.3434]
_cell_length_c [9.2843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaInBr3]
_chemical_formula_sum '[Ca2 In2 Br6]'
_cell_volume [368.8526]
_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  2  0.1656  0.7500  0.6458  1.0
  In  In1  2  0.3889  0.2500  0.1939  1.0
  Br  Br2  2  0.0476  0.7500  0.3293  1.0
  Br  Br3  2  0.3070  0.7500  0.9450  1.0
  Br  Br4  2  0.3610  0.2500  0.5957  1.0
]