data_NbCo2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   4.28
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCo2Cl
_chemical_formula_sum   'Nb1 Co2 Cl1'
_cell_volume   52.89
_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  0.42  0.0  0.18  1.0
  Co  Co1  1  0.0  0.14  0.18  1.0
  Co  Co2  1  0.42  0.14  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_NbCo2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.28
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCo2Cl
_chemical_formula_sum   'Nb1 Co2 Cl1'
_cell_volume   52.89
_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  0.42  0.0  0.18  1.0
  Co  Co1  1  0.0  0.14  0.18  1.0
  Co  Co2  1  0.42  0.14  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Nb Co Co Cl
Nb Co Co Cl 0 2 o o o 1 3 o o o 