data_[Ca2In1Bi1Br8]
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
  Bi  2.0200  1.6000  1.0350
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.7891]
_cell_length_b [9.0837]
_cell_length_c [7.1206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2InBiBr8]
_chemical_formula_sum '[Ca2 In1 Bi1 Br8]'
_cell_volume [439.1259]
_cell_formula_units_Z [1]
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  0.5000  0.2546  0.5000  1.0
  In  In1  1  0.0000  0.5000  0.0000  1.0
  Bi  Bi2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.2508  0.2218  0.1632  1.0
  Br  Br4  2  0.2570  0.0000  0.6619  1.0
  Br  Br5  2  0.2727  0.5000  0.6347  1.0
]