data_[Zr4Se2I6]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.8387]
_cell_length_b [6.9266]
_cell_length_c [15.0315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Zr2SeI3]
_chemical_formula_sum '[Zr4 Se2 I6]'
_cell_volume [399.6733]
_cell_formula_units_Z [2]
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  2  0.0000  0.1155  0.9944  1
  Zr  Zr1  2  0.0000  0.5026  0.5029  1
  Se  Se2  2  0.0000  0.7829  0.3815  1
  I  I3  2  0.0000  0.1161  0.6093  1
  I  I4  2  0.0000  0.3892  0.1430  1
  I  I5  2  0.0000  0.7228  0.8912  1
]