data_[La1Bi1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Bi  2.0200  1.6000  1.0350
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [7.3274]
_cell_length_b [7.3274]
_cell_length_c [18.0926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [LaBiCl6]
_chemical_formula_sum '[La1 Bi1 Cl6]'
_cell_volume [841.2546]
_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
[
  La  La0  1  0.6667  0.3333  0.5000  1
  Bi  Bi1  1  0.0000  0.0000  0.5000  1
  Cl  Cl2  6  0.3260  0.0373  0.5855  1
]