data_Nb2SeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   143.76
_cell_angle_beta   143.76
_cell_angle_gamma   52.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2SeCl
_chemical_formula_sum   'Nb2 Se1 Cl1'
_cell_volume   70.25
_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  0.83  0.0  0.64  1.0
  Nb  Nb2  1  0.0  0.0  0.27  1.0
  Se  Se3  1  0.0  0.83  0.64  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Nb2SeCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   5.87
_cell_angle_alpha   108.12
_cell_angle_beta   108.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2SeCl
_chemical_formula_sum   'Nb2 Se1 Cl1'
_cell_volume   70.25
_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  0.27  0.27  0.27  1.0
  Nb  Nb1  1  0.64  0.81  0.81  1.0
  Se  Se2  1  0.81  0.64  0.81  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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