data_[La8Zr4Cu4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.3953]
_cell_length_b [19.2665]
_cell_length_c [3.5460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [La2ZrCu]
_chemical_formula_sum '[La8 Zr4 Cu4]'
_cell_volume [436.9225]
_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  4  0.0000  0.1920  0.5000  1.0
  La  La1  4  0.0000  0.3658  0.0000  1.0
  Zr  Zr2  4  0.2409  0.5000  0.5000  1.0
  Cu  Cu3  4  0.0000  0.0683  0.0000  1.0
]