data_[Sr4Au4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7675]
_cell_length_b [8.0470]
_cell_length_c [11.8852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrAuBr3]
_chemical_formula_sum '[Sr4 Au4 Br12]'
_cell_volume [663.8852]
_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
[
  Sr  Sr0  4  0.1522  0.1326  0.7064  1.0
  Au  Au1  4  0.3393  0.6450  0.8514  1.0
  Br  Br2  4  0.1072  0.1700  0.4300  1.0
  Br  Br3  4  0.2103  0.6252  0.4251  1.0
  Br  Br4  4  0.4681  0.0747  0.2685  1.0
]