data_[Ca4Au8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [12.3629]
_cell_length_b [13.8910]
_cell_length_c [7.8335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4413]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca(AuBr3)2]
_chemical_formula_sum '[Ca4 Au8 Br24]'
_cell_volume [1224.7233]
_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
[
  Ca  Ca0  4  0.0000  0.1079  0.2500  1.0
  Au  Au1  8  0.1355  0.4176  0.1465  1.0
  Br  Br2  8  0.0931  0.4031  0.5811  1.0
  Br  Br3  8  0.1351  0.0460  0.6435  1.0
  Br  Br4  8  0.1620  0.2378  0.1818  1.0
]