data_Fe3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   148.85
_cell_angle_beta   64.32
_cell_angle_gamma   125.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Mo
_chemical_formula_sum   'Fe3 Mo1'
_cell_volume   46.74
_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
  Fe  Fe0  1  0.29  0.97  0.99  1.0
  Fe  Fe1  1  0.0  0.11  0.21  1.0
  Fe  Fe2  1  0.0  0.0  0.7  1.0
  Mo  Mo3  1  0.29  0.0  0.49  1.0

data_Fe3Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   4.43
_cell_length_c   4.82
_cell_angle_alpha   117.36
_cell_angle_beta   105.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Mo
_chemical_formula_sum   'Fe3 Mo1'
_cell_volume   46.74
_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
  Fe  Fe0  1  0.0  0.3  0.3  1.0
  Fe  Fe1  1  0.11  0.9  0.9  1.0
  Fe  Fe2  1  0.68  0.98  0.69  1.0
  Mo  Mo3  1  0.71  0.51  0.22  1.0

Fe Fe Fe Mo