data_[Ge1Se1I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.4075]
_cell_length_b [21.0315]
_cell_length_c [4.2157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [GeSeI2]
_chemical_formula_sum '[Ge1 Se1 I2]'
_cell_volume [301.4183]
_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
[
  Ge  Ge0  1  0.4213  0.5000  0.1742  1
  Se  Se1  1  0.8822  0.5000  0.7625  1
  I  I2  2  0.4198  0.3566  0.2449  1
]