data_FeMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   8.88
_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   'Fe4 Mo12'
_cell_volume   235.53
_cell_formula_units_Z   4
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  0.76  0.22  0.11  1.0
  Fe  Fe1  1  0.83  0.66  0.73  1.0
  Fe  Fe2  1  0.23  0.22  0.51  1.0
  Fe  Fe3  1  0.3  0.66  0.14  1.0
  Mo  Mo4  1  0.02  0.22  0.7  1.0
  Mo  Mo5  1  0.51  0.66  0.08  1.0
  Mo  Mo6  1  0.55  0.22  0.16  1.0
  Mo  Mo7  1  0.04  0.66  0.54  1.0
  Mo  Mo8  1  0.15  0.23  0.98  1.0
  Mo  Mo9  1  0.38  0.65  0.6  1.0
  Mo  Mo10  1  0.68  0.21  0.64  1.0
  Mo  Mo11  1  0.9  0.67  0.26  1.0
  Mo  Mo12  1  0.9  0.65  0.26  1.0
  Mo  Mo13  1  0.68  0.23  0.64  1.0
  Mo  Mo14  1  0.38  0.67  0.6  1.0
  Mo  Mo15  1  0.15  0.21  0.98  1.0

data_FeMo3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.06
_cell_length_b   5.24
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   FeMo3
_chemical_formula_sum   'Fe4 Mo12'
_cell_volume   235.53
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.23  0.49  0.28  1.0
  Fe  Fe1  2  0.3  0.11  0.72  1.0
  Mo  Mo2  2  0.02  0.54  0.28  1.0
  Mo  Mo3  2  0.15  0.02  0.27  1.0
  Mo  Mo4  2  0.15  0.02  0.29  1.0
  Mo  Mo5  2  0.38  0.64  0.71  1.0
  Mo  Mo6  2  0.38  0.64  0.73  1.0
  Mo  Mo7  2  0.49  0.08  0.28  1.0

Fe Fe Fe Fe Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo
Fe Fe Fe Fe Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo 0 6 o o o 1 7 + o o 2 4 o o o 3 5 o o o 4 10 - o o 4 13 - o o 4 15 o o o 4 8 o o o 7 12 - o o 7 11 - o o 7 9 o o o 7 14 o o o 8 15 o o o 9 14 o o o 10 13 o o o 11 12 o o o 