data_[Zr3Se1Cl7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [7.3783]
_cell_length_b [7.3783]
_cell_length_c [6.9303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zr3SeCl7]
_chemical_formula_sum '[Zr3 Se1 Cl7]'
_cell_volume [326.7375]
_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  3  0.5172  0.0343  0.2214  1.0
  Se  Se1  1  0.6667  0.3333  0.4864  1.0
  Cl  Cl2  3  0.1708  0.3416  0.4128  1.0
  Cl  Cl3  3  0.3413  0.1706  0.9939  1.0
  Cl  Cl4  1  0.3333  0.6667  0.0142  1.0
]