data_MgFe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   5.1
_cell_angle_alpha   93.17
_cell_angle_beta   93.17
_cell_angle_gamma   32.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2Mo
_chemical_formula_sum   'Mg1 Fe2 Mo1'
_cell_volume   57.26
_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
  Fe  Fe0  1  0.46  0.0  0.34  1.0
  Fe  Fe1  1  0.98  0.0  0.75  1.0
  Mo  Mo3  1  0.22  0.0  0.55  1.0

data_MgFe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   4.55
_cell_length_c   5.1
_cell_angle_alpha   93.17
_cell_angle_beta   90.0
_cell_angle_gamma   106.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2Mo
_chemical_formula_sum   'Mg1 Fe2 Mo1'
_cell_volume   57.26
_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
  Fe  Fe1  1  0.0  0.02  0.25  1.0
  Fe  Fe2  1  0.0  0.54  0.66  1.0
  Mo  Mo3  1  0.0  0.78  0.45  1.0

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