data_[Ba8In4Ga4Te20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Ga  1.8100  1.3000  0.7600
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4365]
_cell_length_b [21.7427]
_cell_length_c [13.7057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2InGaTe5]
_chemical_formula_sum '[Ba8 In4 Ga4 Te20]'
_cell_volume [1322.0772]
_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  0.1151  0.6819  1.0
  Ba  Ba1  4  0.0000  0.1176  0.2947  1.0
  In  In2  4  0.0000  0.2279  0.0232  1.0
  Ga  Ga3  4  0.0000  0.4366  0.4475  1.0
  Te  Te4  4  0.0000  0.0394  0.0556  1.0
  Te  Te5  4  0.0000  0.2803  0.6703  1.0
  Te  Te6  4  0.0000  0.3189  0.3841  1.0
  Te  Te7  4  0.0000  0.3560  0.9889  1.0
  Te  Te8  4  0.0000  0.4939  0.2778  1.0
]