data_NbSe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.8
_cell_length_b   6.8
_cell_length_c   6.92
_cell_angle_alpha   119.63
_cell_angle_beta   119.63
_cell_angle_gamma   26.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSe2Cl
_chemical_formula_sum   'Nb1 Se2 Cl1'
_cell_volume   122.3
_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  0.24  0.0  0.22  1.0
  Se  Se2  1  0.91  0.0  0.18  1.0
  Se  Se3  1  0.24  0.0  0.97  1.0
  Cl  Cl0  1  0.92  0.0  0.53  1.0

data_NbSe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   6.8
_cell_length_c   6.9
_cell_angle_alpha   60.7
_cell_angle_beta   77.02
_cell_angle_gamma   76.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSe2Cl
_chemical_formula_sum   'Nb1 Se2 Cl1'
_cell_volume   122.3
_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  0.02  0.22  1.0
  Se  Se1  1  0.0  0.27  0.97  1.0
  Se  Se2  1  0.0  0.72  0.18  1.0
  Cl  Cl3  1  0.0  0.39  0.53  1.0

Nb Se Se Cl
Nb Se Se Cl 0 2 o o - 0 1 - o o 1 3 o o o 2 3 - o o 