data_MgCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33
_cell_length_b   7.33
_cell_length_c   2.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2
_chemical_formula_sum   'Mg3 Cu6'
_cell_volume   126.33
_cell_formula_units_Z   3
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  Mg6  1  0.0  0.0  0.0  1.0
  Mg  Mg7  1  0.0  0.23  0.36  1.0
  Mg  Mg8  1  0.66  0.12  0.36  1.0
  Cu  Cu0  1  0.28  0.0  0.36  1.0
  Cu  Cu1  1  0.86  0.98  0.36  1.0
  Cu  Cu2  1  0.52  0.37  0.36  1.0
  Cu  Cu3  1  0.72  0.0  0.0  1.0
  Cu  Cu4  1  0.64  0.08  0.0  1.0
  Cu  Cu5  1  0.31  0.26  0.0  1.0

data_MgCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   7.33
_cell_length_c   7.33
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2
_chemical_formula_sum   'Mg3 Cu6'
_cell_volume   126.33
_cell_formula_units_Z   3
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  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.36  0.0  0.23  1.0
  Mg  Mg2  1  0.36  0.66  0.12  1.0
  Cu  Cu3  1  -0.0  0.31  0.26  1.0
  Cu  Cu4  1  -0.0  0.72  0.0  1.0
  Cu  Cu5  1  -0.0  0.64  0.08  1.0
  Cu  Cu6  1  0.36  0.28  0.0  1.0
  Cu  Cu7  1  0.36  0.52  0.37  1.0
  Cu  Cu8  1  0.36  0.86  0.98  1.0

Mg Mg Mg Cu Cu Cu Cu Cu Cu