data_[Ba10In2Te12]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5704]
_cell_length_b [14.8482]
_cell_length_c [8.5708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba5InTe6]
_chemical_formula_sum '[Ba10 In2 Te12]'
_cell_volume [1028.2756]
_cell_formula_units_Z [2]
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  0.1677  0.5000  1.0
  Ba  Ba1  4  0.0000  0.3336  0.0000  1.0
  Ba  Ba2  2  0.0000  0.5000  0.5000  1.0
  In  In3  2  0.0000  0.0000  0.0000  1.0
  Te  Te4  8  0.2413  0.1603  0.2424  1.0
  Te  Te5  4  0.2392  0.0000  0.7573  1.0
]