data_MgCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   9.55
_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   'Mg2 Cu4'
_cell_volume   128.73
_cell_formula_units_Z   2
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  Mg4  1  0.0  0.28  0.39  1.0
  Mg  Mg5  1  0.97  0.14  0.16  1.0
  Cu  Cu0  1  0.0  0.0  0.62  1.0
  Cu  Cu1  1  0.0  0.0  0.39  1.0
  Cu  Cu2  1  0.0  0.0  0.93  1.0
  Cu  Cu3  1  0.0  0.0  0.16  1.0

data_MgCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   9.55
_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   'Mg2 Cu4'
_cell_volume   128.73
_cell_formula_units_Z   2
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  0.28  0.39  1.0
  Mg  Mg1  1  0.97  0.14  0.16  1.0
  Cu  Cu2  1  0.0  0.0  0.16  1.0
  Cu  Cu3  1  0.0  0.0  0.39  1.0
  Cu  Cu4  1  0.0  0.0  0.62  1.0
  Cu  Cu5  1  0.0  0.0  0.93  1.0

Mg Mg Cu Cu Cu Cu