data_Nb2CrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   4.49
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CrCl
_chemical_formula_sum   'Nb2 Cr1 Cl1'
_cell_volume   66.85
_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  0.56  0.24  0.0  1.0
  Nb  Nb3  1  0.0  0.24  0.39  1.0
  Cr  Cr1  1  0.56  0.0  0.39  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Nb2CrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.49
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CrCl
_chemical_formula_sum   'Nb2 Cr1 Cl1'
_cell_volume   66.85
_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  0.24  0.39  1.0
  Nb  Nb1  1  0.56  0.24  -0.0  1.0
  Cr  Cr2  1  0.56  0.0  0.39  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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