data_FeMo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   141.3
_cell_angle_beta   141.3
_cell_angle_gamma   55.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMo4
_chemical_formula_sum   'Fe1 Mo4'
_cell_volume   92.82
_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  0.0  1.0
  Mo  Mo1  1  0.0  0.06  0.74  1.0
  Mo  Mo2  1  0.06  0.0  0.74  1.0
  Mo  Mo3  1  0.0  0.0  0.23  1.0
  Mo  Mo4  1  0.0  0.0  0.74  1.0

data_FeMo4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   117.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeMo4
_chemical_formula_sum   'Fe2 Mo8'
_cell_volume   185.63
_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  0.0  1.0
  Mo  Mo1  4  0.03  0.03  0.31  1.0
  Mo  Mo2  2  0.0  0.0  0.26  1.0
  Mo  Mo3  2  0.0  0.0  0.77  1.0

Fe Mo Mo Mo Mo