data_NbCrCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.53
_cell_length_b   4.24
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   96.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrCu2
_chemical_formula_sum   'Nb1 Cr1 Cu2'
_cell_volume   53.91
_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  0.93  0.12  0.45  1.0
  Cr  Cr0  1  0.21  0.0  0.9  1.0
  Cu  Cu1  1  0.71  0.12  0.96  1.0
  Cu  Cu2  1  0.09  0.0  0.23  1.0

data_NbCrCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.53
_cell_length_b   4.24
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   96.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrCu2
_chemical_formula_sum   'Nb1 Cr1 Cu2'
_cell_volume   53.91
_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  Nb0  1  0.93  0.12  0.45  1.0
  Cr  Cr1  1  0.21  0.0  0.9  1.0
  Cu  Cu2  1  0.09  0.0  0.23  1.0
  Cu  Cu3  1  0.71  0.12  0.96  1.0

Nb Cr Cu Cu
Nb Cr Cu Cu 0 3 + o o 1 2 - o o 1 2 o o o 