data_FeReMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.71
_cell_angle_alpha   100.84
_cell_angle_beta   100.84
_cell_angle_gamma   33.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeReMo2
_chemical_formula_sum   'Fe1 Re1 Mo2'
_cell_volume   57.78
_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
  Re  Re3  1  0.09  0.0  0.31  1.0
  Mo  Mo1  1  0.49  0.0  0.1  1.0
  Mo  Mo2  1  0.69  0.0  0.52  1.0

data_FeReMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.71
_cell_length_c   4.76
_cell_angle_alpha   100.84
_cell_angle_beta   106.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeReMo2
_chemical_formula_sum   'Fe1 Re1 Mo2'
_cell_volume   57.78
_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
  Re  Re1  1  0.0  0.31  0.09  1.0
  Mo  Mo2  1  0.0  0.1  0.49  1.0
  Mo  Mo3  1  0.0  0.52  0.69  1.0

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