data_[Nb3Se3Cl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.8043]
_cell_length_b [18.9862]
_cell_length_c [6.8867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NbSeCl]
_chemical_formula_sum '[Nb3 Se3 Cl3]'
_cell_volume [757.5357]
_cell_formula_units_Z [3]
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  2  0.8562  0.4300  0.6823  1
  Nb  Nb1  1  0.4187  0.5000  0.6831  1
  Se  Se2  2  0.5502  0.3950  0.8943  1
  Se  Se3  1  0.0742  0.5000  0.9409  1
  Cl  Cl4  2  0.1719  0.4033  0.4634  1
  Cl  Cl5  1  0.6839  0.5000  0.4094  1
]