data_[Ba8Tm4Ge4Te20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tm  1.2500  1.7500  1.0950
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.7201]
_cell_length_b [20.3833]
_cell_length_c [13.8151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TmGeTe5]
_chemical_formula_sum '[Ba8 Tm4 Ge4 Te20]'
_cell_volume [1329.1695]
_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
[
  Ba  Ba0  4  0.0000  0.1209  0.6861  1.0
  Ba  Ba1  4  0.0000  0.1233  0.3184  1.0
  Tm  Tm2  4  0.0000  0.2071  0.0239  1.0
  Ge  Ge3  4  0.0000  0.4378  0.4420  1.0
  Te  Te4  4  0.0000  0.0505  0.0419  1.0
  Te  Te5  4  0.0000  0.2946  0.6661  1.0
  Te  Te6  4  0.0000  0.3126  0.3717  1.0
  Te  Te7  4  0.0000  0.3518  0.0037  1.0
  Te  Te8  4  0.0000  0.4985  0.2700  1.0
]