data_[Ba8Ca4In4Te20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  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 [4.6248]
_cell_length_b [20.5561]
_cell_length_c [14.2285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2CaInTe5]
_chemical_formula_sum '[Ba8 Ca4 In4 Te20]'
_cell_volume [1352.6870]
_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  0.1197  0.6865  1.0
  Ba  Ba1  4  0.0000  0.1278  0.3209  1.0
  Ca  Ca2  4  0.0000  0.2102  0.0181  1.0
  In  In3  4  0.0000  0.4378  0.4378  1.0
  Te  Te4  4  0.0000  0.0518  0.0575  1.0
  Te  Te5  4  0.0000  0.2962  0.6691  1.0
  Te  Te6  4  0.0000  0.3073  0.3604  1.0
  Te  Te7  4  0.0000  0.3612  0.0069  1.0
  Te  Te8  4  0.0000  0.4977  0.7667  1.0
]