data_Fe2CuMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   133.06
_cell_angle_beta   133.06
_cell_angle_gamma   68.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CuMo
_chemical_formula_sum   'Fe2 Cu1 Mo1'
_cell_volume   49.54
_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  Fe1  1  0.0  0.81  0.88  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.76  1.0
  Mo  Mo3  1  0.81  0.0  0.88  1.0

data_Fe2CuMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   4.55
_cell_angle_alpha   113.47
_cell_angle_beta   113.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CuMo
_chemical_formula_sum   'Fe2 Cu1 Mo1'
_cell_volume   49.54
_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
  Fe  Fe1  1  0.07  0.88  0.07  1.0
  Cu  Cu2  1  0.76  0.76  0.76  1.0
  Mo  Mo3  1  0.88  0.07  0.07  1.0

Fe Fe Cu Mo
Fe Fe Cu Mo 0 1 o + + 0 2 o + o 1 3 - o - 1 2 o o - 2 3 - o o 