data_[Ba8Nd4In4Te20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nd  1.1400  1.8500  1.2765
  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 [4.6334]
_cell_length_b [20.7473]
_cell_length_c [14.3296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2NdInTe5]
_chemical_formula_sum '[Ba8 Nd4 In4 Te20]'
_cell_volume [1377.5099]
_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  0.1187  0.6807  1.0
  Ba  Ba1  4  0.0000  0.1279  0.3158  1.0
  Nd  Nd2  4  0.0000  0.2095  0.0173  1.0
  In  In3  4  0.0000  0.4424  0.4356  1.0
  Te  Te4  4  0.0000  0.0484  0.0534  1.0
  Te  Te5  4  0.0000  0.2918  0.6657  1.0
  Te  Te6  4  0.0000  0.3117  0.3602  1.0
  Te  Te7  4  0.0000  0.3577  0.0005  1.0
  Te  Te8  4  0.0000  0.4970  0.7629  1.0
]