data_[Ba2Cu4Si2Te8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [6.9916]
_cell_length_b [8.1815]
_cell_length_c [8.8493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [BaCu2SiTe4]
_chemical_formula_sum '[Ba2 Cu4 Si2 Te8]'
_cell_volume [506.1968]
_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  0.0000  0.5000  0.0000  1.0
  Cu  Cu1  4  0.0000  0.0000  0.1470  1.0
  Si  Si2  2  0.0000  0.5000  0.5000  1.0
  Te  Te3  8  0.2120  0.3227  0.3345  1.0
]