data_MgCu2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   2.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2Mo
_chemical_formula_sum   'Mg1 Cu2 Mo1'
_cell_volume   57.87
_cell_formula_units_Z   1
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  Mg2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.43  0.06  0.3  1.0
  Cu  Cu1  1  0.43  0.94  0.3  1.0
  Mo  Mo3  1  0.86  0.0  0.0  1.0

data_MgCu2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   107.26
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2Mo
_chemical_formula_sum   'Mg1 Cu2 Mo1'
_cell_volume   57.87
_cell_formula_units_Z   1
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
  Cu  Cu1  1  0.3  0.43  0.06  1.0
  Cu  Cu2  1  0.3  0.43  0.94  1.0
  Mo  Mo3  1  0.0  0.86  0.0  1.0

Mg Cu Cu Mo
Mg Cu Cu Mo 0 3 - o o 1 2 o - o 