data_[Bi3I10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [11.9971]
_cell_length_b [11.9971]
_cell_length_c [19.2196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Bi3I10]
_chemical_formula_sum '[Bi3 I10]'
_cell_volume [2395.6786]
_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
[
  Bi  Bi0  2  0.3333  0.6667  0.5073  1
  Bi  Bi1  1  0.0000  0.0000  0.4110  1
  I  I2  6  0.2100  0.4237  0.5744  1
  I  I3  3  0.0000  0.7766  0.3549  1
  I  I4  1  0.0000  0.0000  0.5631  1
]