data_[Ba4Te1Se1I2]
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
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [8.4755]
_cell_length_b [4.8789]
_cell_length_c [8.6484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba4TeSeI2]
_chemical_formula_sum '[Ba4 Te1 Se1 I2]'
_cell_volume [338.2955]
_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  2  0.2272  0.0000  0.7160  1
  Ba  Ba1  2  0.2465  0.5000  0.2760  1
  Te  Te2  1  0.5000  0.0000  0.5000  1
  Se  Se3  1  0.0000  0.5000  0.5000  1
  I  I4  1  0.0000  0.0000  0.0000  1
  I  I5  1  0.5000  0.5000  0.0000  1
]