data_[Cs1B1Te2I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  B  2.0400  0.8500  0.4100
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9416]
_cell_length_b [4.9416]
_cell_length_c [7.7813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsBTe2I]
_chemical_formula_sum '[Cs1 B1 Te2 I1]'
_cell_volume [190.0146]
_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
[
  Cs  Cs0  1  0.5000  0.5000  0.5000  1
  B  B1  1  0.0000  0.0000  0.0000  1
  Te  Te2  2  0.0000  0.5000  0.0000  1
  I  I3  1  0.0000  0.0000  0.5000  1
]