data_[Se7I10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [10.4833]
_cell_length_b [10.4833]
_cell_length_c [20.2114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Se7I10]
_chemical_formula_sum '[Se7 I10]'
_cell_volume [1923.6229]
_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
[
  Se  Se0  6  0.2049  0.5004  0.5894  1
  Se  Se1  1  0.0000  0.0000  0.4844  1
  I  I2  6  0.2020  0.7881  0.4708  1
  I  I3  3  0.0000  0.7324  0.3491  1
  I  I4  1  0.0000  0.0000  0.6069  1
]