data_[La1Cu1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4719]
_cell_length_b [7.6580]
_cell_length_c [7.8132]
_cell_angle_alpha [64.9773]
_cell_angle_beta [84.7478]
_cell_angle_gamma [84.1533]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaCuCl6]
_chemical_formula_sum '[La1 Cu1 Cl6]'
_cell_volume [240.8432]
_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  0.0000  0.5000  0.5000  1.0
  Cu  Cu1  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl2  2  0.1195  0.9202  0.2880  1.0
  Cl  Cl3  2  0.1324  0.2921  0.9114  1.0
  Cl  Cl4  2  0.4762  0.6412  0.6338  1.0
]