data_[Zr4Se6I4]
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 [Cm]
_cell_length_a [16.8553]
_cell_length_b [3.9548]
_cell_length_c [20.3104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr2Se3I2]
_chemical_formula_sum '[Zr4 Se6 I4]'
_cell_volume [1353.8619]
_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  0.1156  0.0000  0.4738  1
  Zr  Zr1  2  0.3266  0.5000  0.5463  1
  Se  Se2  2  0.1634  0.5000  0.5535  1
  Se  Se3  2  0.3390  0.0000  0.6262  1
  Se  Se4  2  0.4747  0.5000  0.5034  1
  I  I5  2  0.1042  0.5000  0.3647  1
  I  I6  2  0.2973  0.0000  0.4322  1
]