data_Fe3Mo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Mo4
_chemical_formula_sum   'Fe3 Mo4'
_cell_volume   95.18
_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  0.38  0.0  0.42  1.0
  Fe  Fe1  1  0.81  0.06  0.42  1.0
  Fe  Fe2  1  0.19  0.06  0.42  1.0
  Mo  Mo3  1  0.0  0.0  0.65  1.0
  Mo  Mo4  1  0.0  0.0  0.2  1.0
  Mo  Mo5  1  0.0  0.75  0.0  1.0
  Mo  Mo6  1  0.38  0.37  0.0  1.0

data_Fe3Mo4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Mo4
_chemical_formula_sum   'Fe3 Mo4'
_cell_volume   95.18
_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  0.19  0.06  0.42  1.0
  Fe  Fe1  1  0.38  0.0  0.42  1.0
  Fe  Fe2  1  0.81  0.06  0.42  1.0
  Mo  Mo3  1  -0.0  0.75  0.0  1.0
  Mo  Mo4  1  0.0  0.0  0.2  1.0
  Mo  Mo5  1  0.0  0.0  0.65  1.0
  Mo  Mo6  1  0.38  0.37  0.0  1.0

Fe Fe Fe Mo Mo Mo Mo
Fe Fe Fe Mo Mo Mo Mo 0 2 o o o 1 4 + o o 1 3 + o o 1 2 + o o 2 3 o o o 2 4 o o o 2 6 o o o 3 6 o o + 4 5 o - o 4 6 o o o 5 6 o + o 5 6 - o o 