data_[Ba2Fe2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Fe  1.8300  1.4000  0.8525
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.2461]
_cell_length_b [9.6822]
_cell_length_c [18.6739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BaFeTe3]
_chemical_formula_sum '[Ba2 Fe2 Te6]'
_cell_volume [1310.1327]
_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  0.1133  0.5000  1
  Fe  Fe1  2  0.0000  0.7275  0.5000  1
  Te  Te2  4  0.1834  0.8436  0.5984  1
  Te  Te3  2  0.0000  0.4653  0.5000  1
]