data_[Te32Au16Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1446]
_cell_length_b [12.3710]
_cell_length_c [15.1056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8065]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Te2AuBr]
_chemical_formula_sum '[Te32 Au16 Br16]'
_cell_volume [2080.1221]
_cell_formula_units_Z [16]
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  8  0.0818  0.3495  0.0591  1
  Te  Te1  8  0.1076  0.0570  0.4760  1
  Te  Te2  8  0.2007  0.2732  0.2530  1
  Te  Te3  4  0.0000  0.0119  0.7500  1
  Te  Te4  4  0.0000  0.4256  0.2500  1
  Au  Au5  8  0.0484  0.1575  0.1411  1
  Au  Au6  8  0.1959  0.0879  0.8586  1
  Br  Br7  8  0.1253  0.3403  0.5620  1
  Br  Br8  8  0.1760  0.4364  0.8517  1
]