data_Fe2ReMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.64
_cell_angle_alpha   99.65
_cell_angle_beta   99.65
_cell_angle_gamma   34.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2ReMo
_chemical_formula_sum   'Fe2 Re1 Mo1'
_cell_volume   52.74
_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  0.3  0.0  0.21  1.0
  Fe  Fe1  1  0.54  0.0  0.36  1.0
  Re  Re3  1  0.92  0.0  0.29  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_Fe2ReMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.53
_cell_length_c   4.64
_cell_angle_alpha   99.65
_cell_angle_beta   90.0
_cell_angle_gamma   107.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2ReMo
_chemical_formula_sum   'Fe2 Re1 Mo1'
_cell_volume   52.74
_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  0.46  0.64  1.0
  Fe  Fe1  1  0.0  0.7  0.79  1.0
  Re  Re2  1  0.0  0.08  0.71  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

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