data_Mg2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.4
_cell_length_b   7.1
_cell_length_c   2.71
_cell_angle_alpha   85.65
_cell_angle_beta   72.97
_cell_angle_gamma   21.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Mo
_chemical_formula_sum   'Mg2 Mo1'
_cell_volume   40.87
_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  0.21  0.42  0.65  1.0
  Mg  Mg1  1  0.21  0.42  0.33  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_Mg2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.41
_cell_length_b   2.71
_cell_length_c   7.1
_cell_angle_alpha   85.65
_cell_angle_beta   80.21
_cell_angle_gamma   63.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Mo
_chemical_formula_sum   'Mg2 Mo1'
_cell_volume   40.87
_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  0.28  0.14  0.37  1.0
  Mg  Mg1  1  0.96  0.46  0.37  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

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