data_[La8B8Cl10]
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 [C2/m]
_cell_length_a [16.7987]
_cell_length_b [4.2872]
_cell_length_c [9.3761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La4B4Cl5]
_chemical_formula_sum '[La8 B8 Cl10]'
_cell_volume [581.1164]
_cell_formula_units_Z [2]
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  4  0.0604  0.5000  0.7976  1.0
  La  La1  4  0.1601  0.0000  0.2367  1.0
  B  B2  4  0.0000  0.3146  0.0000  1.0
  B  B3  4  0.0240  0.0000  0.9232  1.0
  Cl  Cl4  4  0.1488  0.5000  0.4433  1.0
  Cl  Cl5  4  0.2474  0.0000  0.8483  1.0
  Cl  Cl6  2  0.0000  0.0000  0.5000  1.0
]