data_NbSiCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSiCl2
_chemical_formula_sum   'Nb1 Si1 Cl2'
_cell_volume   77.83
_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  0.78  0.0  0.27  1.0
  Si  Si3  1  0.0  0.0  0.37  1.0
  Cl  Cl0  1  0.78  0.0  0.51  1.0
  Cl  Cl1  1  0.0  0.0  0.09  1.0

data_NbSiCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSiCl2
_chemical_formula_sum   'Nb1 Si1 Cl2'
_cell_volume   77.83
_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  0.78  0.0  0.27  1.0
  Si  Si1  1  0.0  0.0  0.37  1.0
  Cl  Cl2  1  0.0  0.0  0.09  1.0
  Cl  Cl3  1  0.78  0.0  0.51  1.0

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