data_FeCu2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   133.26
_cell_angle_beta   129.46
_cell_angle_gamma   71.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2Mo
_chemical_formula_sum   'Fe1 Cu2 Mo1'
_cell_volume   49.86
_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  Fe2  1  0.0  0.0  0.67  1.0
  Cu  Cu0  1  0.0  0.0  0.02  1.0
  Cu  Cu1  1  0.78  0.0  0.82  1.0
  Mo  Mo3  1  0.0  0.92  0.79  1.0

data_FeCu2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.83
_cell_length_c   4.49
_cell_angle_alpha   115.27
_cell_angle_beta   113.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu2Mo
_chemical_formula_sum   'Fe1 Cu2 Mo1'
_cell_volume   49.86
_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  0.33  0.33  0.33  1.0
  Cu  Cu1  1  0.96  0.18  0.96  1.0
  Cu  Cu2  1  0.98  0.98  0.98  1.0
  Mo  Mo3  1  0.21  0.13  0.13  1.0

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