data_[B2Te2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P2_1/m]
_cell_length_a [7.5840]
_cell_length_b [3.0401]
_cell_length_c [8.4680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7669]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BTeI]
_chemical_formula_sum '[B2 Te2 I2]'
_cell_volume [183.7329]
_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
[
  B  B0  2  0.4790  0.7500  0.4491  1
  Te  Te1  2  0.2083  0.7500  0.2252  1
  I  I2  2  0.2859  0.2500  0.6876  1
]