data_[Nb4Se4Cl12]
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 [P2/c]
_cell_length_a [6.7551]
_cell_length_b [7.2938]
_cell_length_c [12.2092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NbSeCl3]
_chemical_formula_sum '[Nb4 Se4 Cl12]'
_cell_volume [595.2771]
_cell_formula_units_Z [4]
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  4  0.0715  0.3720  0.6469  1.0
  Se  Se1  4  0.1596  0.1093  0.8006  1.0
  Cl  Cl2  4  0.1415  0.3315  0.0389  1.0
  Cl  Cl3  4  0.2306  0.4422  0.3017  1.0
  Cl  Cl4  4  0.3516  0.2455  0.5770  1.0
]