data_[Sb3As1I7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.4515]
_cell_length_b [8.4515]
_cell_length_c [7.6838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Sb3AsI7]
_chemical_formula_sum '[Sb3 As1 I7]'
_cell_volume [475.2993]
_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
[
  Sb  Sb0  3  0.1570  0.3140  0.7714  1.0
  As  As1  1  0.0000  0.0000  0.5696  1.0
  I  I2  3  0.3330  0.1665  0.0175  1.0
  I  I3  3  0.5022  0.0044  0.5453  1.0
  I  I4  1  0.3333  0.6667  0.0431  1.0
]