data_[La12Mg4Cu12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5722]
_cell_length_b [10.4098]
_cell_length_c [14.3421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [La3MgCu3]
_chemical_formula_sum '[La12 Mg4 Cu12]'
_cell_volume [682.6298]
_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  8  0.0000  0.1953  0.6046  1
  La  La1  4  0.0000  0.4751  0.7500  1
  Mg  Mg2  4  0.0000  0.5000  0.0000  1
  Cu  Cu3  8  0.0000  0.0980  0.0988  1
  Cu  Cu4  4  0.0000  0.2293  0.2500  1
]