data_Fe4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.4
_cell_length_b   9.4
_cell_length_c   9.4
_cell_angle_alpha   164.05
_cell_angle_beta   164.05
_cell_angle_gamma   22.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4Mo
_chemical_formula_sum   'Fe4 Mo1'
_cell_volume   62.64
_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  0.0  0.0  0.16  1.0
  Fe  Fe1  1  0.0  0.0  0.63  1.0
  Fe  Fe2  1  0.0  0.0  0.79  1.0
  Fe  Fe3  1  0.0  0.0  0.27  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0

data_Fe4Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   9.4
_cell_angle_alpha   90.0
_cell_angle_beta   101.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe4Mo
_chemical_formula_sum   'Fe8 Mo2'
_cell_volume   125.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.21  1.0
  Fe  Fe1  2  0.0  0.0  0.37  1.0
  Fe  Fe2  2  0.0  0.0  0.73  1.0
  Fe  Fe3  2  0.0  0.0  0.84  1.0
  Mo  Mo4  2  0.0  0.0  0.0  1.0

Fe Fe Fe Fe Mo