data_[Zr2Nb1Se2Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  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 [P3m1]
_cell_length_a [3.4453]
_cell_length_b [3.4453]
_cell_length_c [21.9508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zr2Nb(SeCl2)2]
_chemical_formula_sum '[Zr2 Nb1 Se2 Cl4]'
_cell_volume [225.6495]
_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
[
  Zr  Zr0  1  0.0000  0.0000  0.9808  1
  Zr  Zr1  1  0.6667  0.3333  0.6524  1
  Nb  Nb2  1  0.0000  0.0000  0.3258  1
  Se  Se3  1  0.6667  0.3333  0.2486  1
  Se  Se4  1  0.6667  0.3333  0.4030  1
  Cl  Cl5  1  0.0000  0.0000  0.5748  1
  Cl  Cl6  1  0.0000  0.0000  0.7305  1
  Cl  Cl7  1  0.6667  0.3333  0.0585  1
  Cl  Cl8  1  0.6667  0.3333  0.9028  1
]