data_[Ba4Ge1Te1I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [8.7435]
_cell_length_b [4.9886]
_cell_length_c [8.8943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba4GeTeI2]
_chemical_formula_sum '[Ba4 Ge1 Te1 I2]'
_cell_volume [366.9976]
_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
[
  Ba  Ba0  2  0.2594  0.0000  0.7120  1.0
  Ba  Ba1  2  0.2778  0.5000  0.2883  1.0
  Ge  Ge2  1  0.5000  0.0000  0.5000  1.0
  Te  Te3  1  0.0000  0.5000  0.5000  1.0
  I  I4  1  0.0000  0.0000  0.0000  1.0
  I  I5  1  0.5000  0.5000  0.0000  1.0
]