data_[Ca12H8Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.8951]
_cell_length_b [11.8311]
_cell_length_c [4.8651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3H2Au]
_chemical_formula_sum '[Ca12 H8 Au4]'
_cell_volume [511.9915]
_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  8  0.2039  0.3788  0.7500  1
  Ca  Ca1  4  0.0000  0.1064  0.7500  1
  H  H2  8  0.1586  0.0000  0.0000  1
  Au  Au3  4  0.0000  0.2833  0.2500  1
]