data_FeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.49
_cell_length_b   11.49
_cell_length_c   11.49
_cell_angle_alpha   166.28
_cell_angle_beta   166.28
_cell_angle_gamma   19.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMo2
_chemical_formula_sum   'Fe2 Mo4'
_cell_volume   85.23
_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  0.0  1.0
  Fe  Fe1  1  0.0  0.37  0.66  1.0
  Mo  Mo2  1  0.0  0.0  0.69  1.0
  Mo  Mo3  1  0.37  0.0  0.29  1.0
  Mo  Mo4  1  0.0  0.0  0.96  1.0
  Mo  Mo5  1  0.37  0.0  0.03  1.0

data_FeMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   11.49
_cell_angle_alpha   96.86
_cell_angle_beta   96.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMo2
_chemical_formula_sum   'Fe2 Mo4'
_cell_volume   85.23
_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  0.0  1.0
  Fe  Fe1  1  0.29  0.66  0.29  1.0
  Mo  Mo2  1  0.03  0.65  0.65  1.0
  Mo  Mo3  1  0.29  0.92  0.92  1.0
  Mo  Mo4  1  0.69  0.69  0.69  1.0
  Mo  Mo5  1  0.96  0.96  0.96  1.0

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