data_[Zr4Bi4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8525]
_cell_length_b [7.9174]
_cell_length_c [6.6306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5349]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZrBiI]
_chemical_formula_sum '[Zr4 Bi4 I4]'
_cell_volume [399.0378]
_cell_formula_units_Z [4]
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
[
  Zr  Zr0  4  0.0003  0.6267  0.7577  1
  Bi  Bi1  4  0.2659  0.1345  0.4817  1
  I  I2  4  0.2502  0.6256  0.4902  1
]