data_Fe2ReMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69
_cell_length_b   8.69
_cell_length_c   8.69
_cell_angle_alpha   17.68
_cell_angle_beta   17.68
_cell_angle_gamma   17.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2ReMo
_chemical_formula_sum   'Fe2 Re1 Mo1'
_cell_volume   52.77
_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  0.27  1.0
  Fe  Fe1  1  0.0  0.0  0.37  1.0
  Re  Re3  1  0.0  0.0  0.82  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_Fe2ReMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.62
_cell_length_b   2.67
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   100.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe2ReMo
_chemical_formula_sum   'Fe4 Re2 Mo2'
_cell_volume   105.54
_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  0.63  1.0
  Fe  Fe1  2  0.0  0.0  0.73  1.0
  Re  Re2  2  0.0  0.0  0.18  1.0
  Mo  Mo3  2  0.0  0.0  0.0  1.0

Fe Fe Re Mo
Fe Fe Re Mo 0 1 o o o 2 3 o o + 