data_[Bi12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.6689]
_cell_length_b [19.2117]
_cell_length_c [4.8521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Bi]
_chemical_formula_sum '[Bi12]'
_cell_volume [435.2202]
_cell_formula_units_Z [12]
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  0.0000  0.1674  0.7095  1.0
  Bi  Bi1  4  0.0000  0.3354  0.8575  1.0
  Bi  Bi2  2  0.0000  0.0000  0.6620  1.0
  Bi  Bi3  2  0.0000  0.5000  0.7713  1.0
]