data_[Ga4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1510]
_cell_length_b [6.6935]
_cell_length_c [12.7116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GaI3]
_chemical_formula_sum '[Ga4 I12]'
_cell_volume [820.7648]
_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  0.1911  0.5032  0.5469  1.0
  I  I1  4  0.0011  0.2112  0.8897  1.0
  I  I2  4  0.3182  0.7334  0.4553  1.0
  I  I3  4  0.3239  0.2229  0.2018  1.0
]