data_MgReMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   144.87
_cell_angle_beta   129.41
_cell_angle_gamma   63.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgReMo2
_chemical_formula_sum   'Mg1 Re1 Mo2'
_cell_volume   66.75
_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
  Re  Re3  1  0.0  0.0  0.55  1.0
  Mo  Mo1  1  0.61  0.0  0.29  1.0
  Mo  Mo2  1  0.0  0.28  0.26  1.0

data_MgReMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.56
_cell_length_c   5.33
_cell_angle_alpha   115.3
_cell_angle_beta   107.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgReMo2
_chemical_formula_sum   'Mg1 Re1 Mo2'
_cell_volume   66.75
_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
  Re  Re1  1  0.45  0.45  0.45  1.0
  Mo  Mo2  1  0.32  0.71  0.32  1.0
  Mo  Mo3  1  0.74  0.02  0.02  1.0

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