data_[Ga4As4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6897]
_cell_length_b [6.8209]
_cell_length_c [7.5489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GaAsI]
_chemical_formula_sum '[Ga4 As4 I4]'
_cell_volume [434.5620]
_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
[
  Ga  Ga0  4  0.1089  0.1867  0.3149  1.0
  As  As1  4  0.0990  0.5996  0.6120  1.0
  I  I2  4  0.3158  0.1092  0.6476  1.0
]