data_FeMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   5.24
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMo3
_chemical_formula_sum   'Fe2 Mo6'
_cell_volume   119.32
_cell_formula_units_Z   2
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  0.0  0.69  1.0
  Fe  Fe1  1  0.26  0.62  0.35  1.0
  Mo  Mo2  1  0.26  0.0  0.16  1.0
  Mo  Mo3  1  0.0  0.62  0.87  1.0
  Mo  Mo4  1  0.0  0.26  0.28  1.0
  Mo  Mo5  1  0.0  0.98  0.28  1.0
  Mo  Mo6  1  0.26  0.89  0.76  1.0
  Mo  Mo7  1  0.26  0.36  0.76  1.0

data_FeMo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   5.04
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMo3
_chemical_formula_sum   'Fe2 Mo6'
_cell_volume   119.32
_cell_formula_units_Z   2
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  0.31  0.0  1.0
  Fe  Fe1  1  0.74  0.65  0.38  1.0
  Mo  Mo2  1  0.0  0.13  0.38  1.0
  Mo  Mo3  1  0.0  0.72  0.02  1.0
  Mo  Mo4  1  0.0  0.72  0.74  1.0
  Mo  Mo5  1  0.74  0.24  0.11  1.0
  Mo  Mo6  1  0.74  0.24  0.64  1.0
  Mo  Mo7  1  0.74  0.84  0.0  1.0

Fe Fe Mo Mo Mo Mo Mo Mo
Fe Fe Mo Mo Mo Mo Mo Mo 0 6 o - o 0 3 o - o 0 7 o o o 1 4 o o o 1 5 o o o 1 3 o o - 1 7 o o o 1 2 o + o 1 6 o o o 2 5 o - o 3 7 o o o 3 6 o o o 4 5 o - o 