data_NbAlCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.32
_cell_angle_alpha   112.69
_cell_angle_beta   112.69
_cell_angle_gamma   38.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlCr2
_chemical_formula_sum   'Nb1 Al1 Cr2'
_cell_volume   56.75
_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  0.65  0.0  0.97  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.83  0.0  0.05  1.0
  Cr  Cr2  1  0.47  0.0  0.9  1.0

data_NbAlCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.32
_cell_length_c   4.8
_cell_angle_alpha   112.69
_cell_angle_beta   109.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlCr2
_chemical_formula_sum   'Nb1 Al1 Cr2'
_cell_volume   56.75
_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  0.0  0.97  0.65  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.0  0.05  0.83  1.0
  Cr  Cr3  1  0.0  0.9  0.47  1.0

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