data_[Ba8Ce4In4Te20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ce  1.1200  1.8500  1.0800
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6959]
_cell_length_b [20.8240]
_cell_length_c [14.3429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2CeInTe5]
_chemical_formula_sum '[Ba8 Ce4 In4 Te20]'
_cell_volume [1402.5425]
_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  0.1178  0.6839  1.0
  Ba  Ba1  4  0.0000  0.1273  0.3189  1.0
  Ce  Ce2  4  0.0000  0.2078  0.0195  1.0
  In  In3  4  0.0000  0.4428  0.4416  1.0
  Te  Te4  4  0.0000  0.0487  0.0583  1.0
  Te  Te5  4  0.0000  0.2919  0.6679  1.0
  Te  Te6  4  0.0000  0.3113  0.3633  1.0
  Te  Te7  4  0.0000  0.3572  0.0038  1.0
  Te  Te8  4  0.0000  0.4971  0.7668  1.0
]