data_[Ba2Si2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9247]
_cell_length_b [8.1738]
_cell_length_c [8.2160]
_cell_angle_alpha [78.3608]
_cell_angle_beta [83.6307]
_cell_angle_gamma [87.0237]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaSiTe3]
_chemical_formula_sum '[Ba2 Si2 Te6]'
_cell_volume [387.1144]
_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  2  0.2772  0.3582  0.8179  1.0
  Si  Si1  2  0.4964  0.1731  0.3473  1.0
  Te  Te2  2  0.2278  0.4144  0.3787  1.0
  Te  Te3  2  0.2680  0.7681  0.9301  1.0
  Te  Te4  2  0.2951  0.8946  0.3864  1.0
]