data_Nb3TeCl7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   25.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3TeCl7
_chemical_formula_sum   'Nb3 Te1 Cl7'
_cell_volume   1075.47
_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  0.95  0.47  0.13  1.0
  Nb  Nb1  1  0.53  0.47  0.13  1.0
  Nb  Nb2  1  0.53  0.05  0.13  1.0
  Te  Te3  1  0.67  0.33  0.21  1.0
  Cl  Cl4  1  0.83  0.67  0.07  1.0
  Cl  Cl5  1  0.83  0.17  0.07  1.0
  Cl  Cl6  1  0.33  0.17  0.07  1.0
  Cl  Cl7  1  0.33  0.67  0.08  1.0
  Cl  Cl8  1  0.17  0.83  0.18  1.0
  Cl  Cl9  1  0.17  0.33  0.18  1.0
  Cl  Cl10  1  0.67  0.83  0.18  1.0

Nb Nb Nb Te Cl Cl Cl Cl Cl Cl Cl 0 3 o o o 0 2 o o o 0 4 o o o 0 1 o o o 0 5 o o o 0 9 + o o 0 7 + o o 0 8 + o o 1 6 o o o 1 9 o o o 1 7 o o o 1 10 o o o 1 3 o o o 1 2 o o o 1 4 o o o 2 7 o - o 2 8 o - o 2 6 o o o 2 3 o o o 2 10 o - o 2 5 o o o 7 8 o o o 7 9 o o o 7 10 o o o 
data_Nb3TeCl7
_symmetry_space_group_name_H-M   P3m1
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   25.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   156
_chemical_formula_structural   Nb3TeCl7
_chemical_formula_sum   'Nb3 Te1 Cl7'
_cell_volume   1075.47
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, 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  3  0.53  0.05  0.13  1.0
  Te  Te1  1  0.67  0.33  0.21  1.0
  Cl  Cl2  3  0.17  0.83  0.18  1.0
  Cl  Cl3  3  0.33  0.17  0.07  1.0
  Cl  Cl4  1  0.33  0.67  0.08  1.0
