data_[Ba2In2Bi6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.2636]
_cell_length_b [7.1441]
_cell_length_c [7.2435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [BaInBi3]
_chemical_formula_sum '[Ba2 In2 Bi6]'
_cell_volume [375.8798]
_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
[
  Ba  Ba0  2  0.0000  0.7178  0.4426  1.0
  In  In1  2  0.0000  0.1304  0.1383  1.0
  Bi  Bi2  4  0.2486  0.7944  0.9882  1.0
  Bi  Bi3  2  0.0000  0.4082  0.8206  1.0
]