data_Fe2CuMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.61
_cell_angle_alpha   98.43
_cell_angle_beta   98.43
_cell_angle_gamma   32.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CuMo
_chemical_formula_sum   'Fe2 Cu1 Mo1'
_cell_volume   51.18
_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  0.71  0.0  0.02  1.0
  Fe  Fe2  1  0.69  0.0  0.43  1.0
  Cu  Cu0  1  0.33  0.0  0.08  1.0
  Mo  Mo3  1  0.99  0.0  0.3  1.0

data_Fe2CuMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.58
_cell_length_b   4.54
_cell_length_c   4.61
_cell_angle_alpha   98.43
_cell_angle_beta   90.0
_cell_angle_gamma   106.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CuMo
_chemical_formula_sum   'Fe2 Cu1 Mo1'
_cell_volume   51.18
_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  0.29  0.98  1.0
  Fe  Fe1  1  0.0  0.31  0.57  1.0
  Cu  Cu2  1  0.0  0.67  0.92  1.0
  Mo  Mo3  1  0.0  0.01  0.7  1.0

Fe Fe Cu Mo