data_[Au4Se4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7149]
_cell_length_b [6.6245]
_cell_length_c [16.7688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AuSeBr3]
_chemical_formula_sum '[Au4 Se4 Br12]'
_cell_volume [850.0871]
_cell_formula_units_Z [4]
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
[
  Au  Au0  4  0.4695  0.6551  0.4091  1
  Se  Se1  4  0.2878  0.5340  0.5115  1
  Br  Br2  4  0.2071  0.6801  0.8379  1
  Br  Br3  4  0.2981  0.6650  0.0915  1
  Br  Br4  4  0.3260  0.2153  0.6836  1
]