data_[In2Ge2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7206]
_cell_length_b [4.3308]
_cell_length_c [13.0177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [InGeTe3]
_chemical_formula_sum '[In2 Ge2 Te6]'
_cell_volume [322.2156]
_cell_formula_units_Z [2]
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
[
  In  In0  2  0.0311  0.7500  0.3814  1
  Ge  Ge1  2  0.2429  0.2500  0.0573  1
  Te  Te2  2  0.2403  0.7500  0.9071  1
  Te  Te3  2  0.2845  0.7500  0.5822  1
  Te  Te4  2  0.3178  0.7500  0.2129  1
]