data_Mg2CuMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   2.67
_cell_angle_alpha   99.52
_cell_angle_beta   99.52
_cell_angle_gamma   116.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CuMo
_chemical_formula_sum   'Mg2 Cu1 Mo1'
_cell_volume   65.43
_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  Mg1  1  1.0  0.28  0.27  1.0
  Mg  Mg2  1  1.0  0.72  0.27  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.83  0.0  0.0  1.0

data_Mg2CuMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   116.28
_cell_angle_beta   99.52
_cell_angle_gamma   99.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CuMo
_chemical_formula_sum   'Mg2 Cu1 Mo1'
_cell_volume   65.43
_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  0.27  1.0  0.28  1.0
  Mg  Mg1  1  0.27  1.0  0.72  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.83  0.0  1.0

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