data_NbCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr3
_chemical_formula_sum   'Nb4 Cr12'
_cell_volume   218.86
_cell_formula_units_Z   4
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  Nb12  1  0.0  0.0  0.0  1.0
  Nb  Nb13  1  0.0  0.0  0.48  1.0
  Nb  Nb14  1  0.0  0.07  0.24  1.0
  Nb  Nb15  1  0.66  0.53  0.72  1.0
  Cr  Cr0  1  0.67  0.3  0.0  1.0
  Cr  Cr1  1  0.67  0.3  0.48  1.0
  Cr  Cr2  1  0.0  0.65  0.72  1.0
  Cr  Cr3  1  0.77  0.78  0.72  1.0
  Cr  Cr4  1  0.43  0.82  0.24  1.0
  Cr  Cr5  1  0.66  0.0  0.0  1.0
  Cr  Cr6  1  0.66  0.0  0.48  1.0
  Cr  Cr7  1  0.33  0.3  0.0  1.0
  Cr  Cr8  1  0.33  0.3  0.48  1.0
  Cr  Cr9  1  0.23  0.78  0.72  1.0
  Cr  Cr10  1  0.89  0.82  0.24  1.0
  Cr  Cr11  1  0.66  0.95  0.24  1.0

data_NbCr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr3
_chemical_formula_sum   'Nb4 Cr12'
_cell_volume   218.86
_cell_formula_units_Z   4
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  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.48  1.0
  Nb  Nb2  1  0.0  0.07  0.24  1.0
  Nb  Nb3  1  0.66  0.53  0.72  1.0
  Cr  Cr4  1  0.0  0.65  0.72  1.0
  Cr  Cr5  1  0.23  0.78  0.72  1.0
  Cr  Cr6  1  0.33  0.3  0.0  1.0
  Cr  Cr7  1  0.33  0.3  0.48  1.0
  Cr  Cr8  1  0.43  0.82  0.24  1.0
  Cr  Cr9  1  0.66  0.0  0.0  1.0
  Cr  Cr10  1  0.66  0.0  0.48  1.0
  Cr  Cr11  1  0.66  0.95  0.24  1.0
  Cr  Cr12  1  0.67  0.3  0.0  1.0
  Cr  Cr13  1  0.67  0.3  0.48  1.0
  Cr  Cr14  1  0.77  0.78  0.72  1.0
  Cr  Cr15  1  0.89  0.82  0.24  1.0

Nb Nb Nb Nb Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr
Nb Nb Nb Nb Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr Cr 0 9 - o o 0 11 o o o 1 10 - o o 1 12 o o o 2 14 - - o 3 7 o o o 4 11 o o o 4 9 o o o 5 12 o o o 5 10 o o o 6 13 o o o 8 15 o o o 