data_[Te2Pb8Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [18.7060]
_cell_length_b [4.5704]
_cell_length_c [10.0482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Te(Pb2Br3)2]
_chemical_formula_sum '[Te2 Pb8 Br12]'
_cell_volume [751.1124]
_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
[
  Te  Te0  2  0.4853  0.5000  0.7061  1.0
  Pb  Pb1  2  0.0147  0.0000  0.0666  1.0
  Pb  Pb2  2  0.2504  0.0000  0.9849  1.0
  Pb  Pb3  2  0.2988  0.5000  0.5713  1.0
  Pb  Pb4  2  0.4963  0.0000  0.5089  1.0
  Br  Br5  2  0.0998  0.0000  0.4033  1.0
  Br  Br6  2  0.1242  0.5000  0.0981  1.0
  Br  Br7  2  0.1778  0.5000  0.7534  1.0
  Br  Br8  2  0.3004  0.0000  0.3759  1.0
  Br  Br9  2  0.3593  0.0000  0.8447  1.0
  Br  Br10  2  0.3695  0.5000  0.1614  1.0
]