data_[Ba10Ca2Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.2992]
_cell_length_b [4.6943]
_cell_length_c [9.1736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba5CaAu4]
_chemical_formula_sum '[Ba10 Ca2 Au8]'
_cell_volume [848.0926]
_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
[
  Ba  Ba0  4  0.1619  0.0000  0.3281  1
  Ba  Ba1  4  0.1677  0.0000  0.8437  1
  Ba  Ba2  2  0.0000  0.5000  0.5000  1
  Ca  Ca3  2  0.0000  0.5000  0.0000  1
  Au  Au4  4  0.0016  0.0000  0.7693  1
  Au  Au5  4  0.1609  0.5000  0.0863  1
]