data_NbCr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr2Cl
_chemical_formula_sum   'Nb1 Cr2 Cl1'
_cell_volume   62.83
_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  0.47  0.47  0.48  1.0
  Cr  Cr1  1  0.47  0.47  0.4  1.0
  Cr  Cr2  1  0.0  0.0  0.69  1.0
  Cl  Cl0  1  0.0  0.0  0.29  1.0

data_NbCr2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbCr2Cl
_chemical_formula_sum   'Nb2 Cr4 Cl2'
_cell_volume   125.66
_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  0.47  0.0  0.48  1.0
  Cr  Cr1  2  0.0  0.0  0.69  1.0
  Cr  Cr2  2  0.47  0.0  0.4  1.0
  Cl  Cl3  2  0.0  0.0  0.29  1.0

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