data_NbAlCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.8
_cell_length_b   6.65
_cell_length_c   2.71
_cell_angle_alpha   81.71
_cell_angle_beta   75.11
_cell_angle_gamma   23.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlCr
_chemical_formula_sum   'Nb1 Al1 Cr1'
_cell_volume   45.17
_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  Nb2  1  0.61  0.18  0.23  1.0
  Al  Al0  1  0.61  0.18  0.12  1.0
  Cr  Cr1  1  0.61  0.18  0.55  1.0

data_NbAlCr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.22
_cell_length_b   12.89
_cell_length_c   2.71
_cell_angle_alpha   90.0
_cell_angle_beta   126.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbAlCr
_chemical_formula_sum   'Nb2 Al2 Cr2'
_cell_volume   90.33
_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  0.23  0.0  0.84  1.0
  Al  Al1  2  0.12  0.0  0.73  1.0
  Cr  Cr2  2  0.05  0.5  0.16  1.0

Nb Al Cr
Nb Al Cr 0 1 o o o 0 2 o o o 