data_FeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   6.65
_cell_angle_alpha   107.29
_cell_angle_beta   107.29
_cell_angle_gamma   29.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMo2
_chemical_formula_sum   'Fe2 Mo4'
_cell_volume   85.58
_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  0.91  0.0  0.95  1.0
  Fe  Fe1  1  0.21  0.0  0.39  1.0
  Mo  Mo2  1  0.65  0.0  0.07  1.0
  Mo  Mo3  1  0.59  0.0  0.05  1.0
  Mo  Mo4  1  0.52  0.0  0.28  1.0
  Mo  Mo5  1  0.47  0.0  0.26  1.0

data_FeMo2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.66
_cell_length_b   5.25
_cell_length_c   6.65
_cell_angle_alpha   107.29
_cell_angle_beta   90.0
_cell_angle_gamma   104.67
_symmetry_Int_Tables_number   2
_chemical_formula_structural   FeMo2
_chemical_formula_sum   'Fe2 Mo4'
_cell_volume   85.58
_cell_formula_units_Z   2
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  0.0  0.35  0.28  1.0
  Mo  Mo1  2  0.0  0.03  0.39  1.0
  Mo  Mo2  2  0.0  0.09  0.41  1.0

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