data_NbCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   6.17
_cell_angle_alpha   107.54
_cell_angle_beta   107.54
_cell_angle_gamma   34.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr
_chemical_formula_sum   'Nb3 Cr3'
_cell_volume   89.16
_cell_formula_units_Z   3
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  0.79  0.0  0.49  1.0
  Nb  Nb4  1  0.79  0.0  0.66  1.0
  Nb  Nb5  1  0.71  0.0  0.63  1.0
  Cr  Cr0  1  0.85  0.0  0.52  1.0
  Cr  Cr1  1  0.74  0.0  0.54  1.0
  Cr  Cr2  1  0.81  0.0  0.7  1.0

data_NbCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.17
_cell_length_c   6.17
_cell_angle_alpha   107.54
_cell_angle_beta   90.0
_cell_angle_gamma   107.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr
_chemical_formula_sum   'Nb3 Cr3'
_cell_volume   89.16
_cell_formula_units_Z   3
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  0.21  0.51  1.0
  Nb  Nb1  1  0.0  0.21  0.34  1.0
  Nb  Nb2  1  0.0  0.29  0.37  1.0
  Cr  Cr3  1  0.0  0.15  0.48  1.0
  Cr  Cr4  1  0.0  0.19  0.3  1.0
  Cr  Cr5  1  0.0  0.26  0.46  1.0

Nb Nb Nb Cr Cr Cr