data_[Zr3Se1I7]
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 [P3m1]
_cell_length_a [8.1065]
_cell_length_b [8.1065]
_cell_length_c [7.4382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zr3SeI7]
_chemical_formula_sum '[Zr3 Se1 I7]'
_cell_volume [423.3204]
_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  0.2856  0.1428  0.4938  1.0
  Se  Se1  1  0.0000  0.0000  0.2565  1.0
  I  I2  3  0.0007  0.5004  0.2806  1.0
  I  I3  3  0.1670  0.3340  0.7471  1.0
  I  I4  1  0.6667  0.3333  0.7087  1.0
]