data_[Ba1Te2As2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7790]
_cell_length_b [7.3712]
_cell_length_c [8.8234]
_cell_angle_alpha [86.7907]
_cell_angle_beta [72.7640]
_cell_angle_gamma [86.4683]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaTe2(AsSe3)2]
_chemical_formula_sum '[Ba1 Te2 As2 Se6]'
_cell_volume [358.0210]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1.0
  Te  Te1  2  0.3118  0.4291  0.8658  1.0
  As  As2  2  0.4350  0.0858  0.7019  1.0
  Se  Se3  2  0.0127  0.1759  0.8042  1.0
  Se  Se4  2  0.3421  0.3046  0.1395  1.0
  Se  Se5  2  0.4376  0.7608  0.5616  1.0
]