data_NbFe2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   130.01
_cell_angle_beta   130.01
_cell_angle_gamma   73.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Cu
_chemical_formula_sum   'Nb1 Fe2 Cu1'
_cell_volume   52.15
_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
  Nb  Nb3  1  0.0  0.0  0.61  1.0
  Fe  Fe1  1  0.9  0.0  0.8  1.0
  Fe  Fe2  1  0.0  0.9  0.8  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_NbFe2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   126.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbFe2Cu
_chemical_formula_sum   'Nb2 Fe4 Cu2'
_cell_volume   104.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Nb  Nb0  2  0.39  0.0  0.39  1.0
  Fe  Fe1  4  0.15  0.05  0.1  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0

Nb Fe Fe Cu