data_NbAl2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Cr
_chemical_formula_sum   'Nb1 Al2 Cr1'
_cell_volume   61.53
_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  0.63  0.0  0.24  1.0
  Al  Al0  1  0.0  0.0  0.47  1.0
  Al  Al1  1  0.63  0.0  0.21  1.0
  Cr  Cr2  1  0.0  0.0  0.3  1.0

data_NbAl2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Cr
_chemical_formula_sum   'Nb1 Al2 Cr1'
_cell_volume   61.53
_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  0.63  0.0  0.24  1.0
  Al  Al1  1  0.0  0.0  0.47  1.0
  Al  Al2  1  0.63  0.0  0.21  1.0
  Cr  Cr3  1  0.0  0.0  0.3  1.0

Nb Al Al Cr
Nb Al Al Cr 0 2 o o o 0 3 + o o 1 3 o o o 2 3 + o o 