data_[Bi4As2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.9079]
_cell_length_b [30.6259]
_cell_length_c [16.8987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Bi2AsI3]
_chemical_formula_sum '[Bi4 As2 I6]'
_cell_volume [4092.6227]
_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
[
  Bi  Bi0  4  0.1216  0.4396  0.5500  1
  As  As1  2  0.4302  0.0000  0.4822  1
  I  I2  4  0.0593  0.3715  0.4376  1
  I  I3  2  0.4419  0.5000  0.5425  1
]