data_Nb2TeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   5.55
_cell_angle_alpha   102.36
_cell_angle_beta   102.36
_cell_angle_gamma   40.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TeCl
_chemical_formula_sum   'Nb2 Te1 Cl1'
_cell_volume   76.16
_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  Nb1  1  0.27  0.0  0.09  1.0
  Nb  Nb2  1  0.22  0.0  0.31  1.0
  Te  Te3  1  0.75  0.0  0.7  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Nb2TeCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.67
_cell_length_c   5.55
_cell_angle_alpha   102.36
_cell_angle_beta   90.0
_cell_angle_gamma   110.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TeCl
_chemical_formula_sum   'Nb2 Te1 Cl1'
_cell_volume   76.16
_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  0.73  0.91  1.0
  Nb  Nb1  1  0.0  0.78  0.69  1.0
  Te  Te2  1  0.0  0.25  0.3  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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