data_[Mg6Cu6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0596]
_cell_length_b [3.0922]
_cell_length_c [6.6314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6828]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgCu]
_chemical_formula_sum '[Mg6 Cu6]'
_cell_volume [192.9807]
_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
[
  Mg  Mg0  4  0.1808  0.0000  0.7858  1
  Mg  Mg1  2  0.0000  0.5000  0.0000  1
  Cu  Cu2  4  0.1500  0.0000  0.3628  1
  Cu  Cu3  2  0.0000  0.5000  0.5000  1
]