data_NbTeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTeCl2
_chemical_formula_sum   'Nb1 Te1 Cl2'
_cell_volume   84.61
_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  0.0  0.0  0.0  1.0
  Te  Te3  1  0.97  0.0  0.0  1.0
  Cl  Cl0  1  0.48  0.71  0.56  1.0
  Cl  Cl1  1  0.48  0.29  0.56  1.0

data_NbTeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   114.09
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTeCl2
_chemical_formula_sum   'Nb1 Te1 Cl2'
_cell_volume   84.61
_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  0.0  0.0  1.0
  Te  Te1  1  0.0  0.97  0.0  1.0
  Cl  Cl2  1  0.56  0.48  0.29  1.0
  Cl  Cl3  1  0.56  0.48  0.71  1.0

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