data_[La8B12Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  B  2.0400  0.8500  0.4100
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [7.7979]
_cell_length_b [7.7979]
_cell_length_c [8.2912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [La2B3Cl]
_chemical_formula_sum '[La8 B12 Cl4]'
_cell_volume [436.6214]
_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
[
  La  La0  6  0.5001  0.0007  0.2246  1
  La  La1  2  0.0000  0.0000  0.2395  1
  B  B2  3  0.1387  0.2775  0.0000  1
  B  B3  3  0.2624  0.7374  0.0000  1
  B  B4  3  0.2768  0.1384  0.0000  1
  B  B5  3  0.5249  0.2626  0.0000  1
  Cl  Cl6  3  0.3385  0.1735  0.5000  1
  Cl  Cl7  1  0.3333  0.6667  0.5000  1
]