data_[Zr8Te4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [31.4829]
_cell_length_b [3.8882]
_cell_length_c [6.9904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7057]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2TeI3]
_chemical_formula_sum '[Zr8 Te4 I12]'
_cell_volume [849.8483]
_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
[
  Zr  Zr0  4  0.1160  0.0000  0.1415  1
  Zr  Zr1  4  0.1195  0.5000  0.5302  1
  Te  Te2  4  0.0535  0.5000  0.2151  1
  I  I3  4  0.0673  0.0000  0.7274  1
  I  I4  4  0.1710  0.5000  0.9428  1
  I  I5  4  0.1864  0.0000  0.4564  1
]