data_[La6Cu6]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.1733]
_cell_length_b [3.6918]
_cell_length_c [7.0960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LaCu]
_chemical_formula_sum '[La6 Cu6]'
_cell_volume [276.4022]
_cell_formula_units_Z [6]
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  2  0.2805  0.0000  0.1003  1
  La  La1  2  0.4744  0.5000  0.9352  1
  La  La2  2  0.4814  0.5000  0.4791  1
  Cu  Cu3  2  0.1474  0.5000  0.3302  1
  Cu  Cu4  2  0.1765  0.5000  0.7387  1
  Cu  Cu5  2  0.2731  0.0000  0.5831  1
]