data_[Bi3Cl9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [8.9739]
_cell_length_b [8.9739]
_cell_length_c [17.9950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [BiCl3]
_chemical_formula_sum '[Bi3 Cl9]'
_cell_volume [1255.0050]
_cell_formula_units_Z [3]
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  3  0.0000  0.6644  0.5351  1
  Cl  Cl1  6  0.2009  0.4142  0.4368  1
  Cl  Cl2  2  0.3333  0.6667  0.6033  1
  Cl  Cl3  1  0.0000  0.0000  0.5673  1
]