data_[Ca2H2Au2S2]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.8576]
_cell_length_b [3.8955]
_cell_length_c [4.1783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6224]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaHAuS]
_chemical_formula_sum '[Ca2 H2 Au2 S2]'
_cell_volume [174.2364]
_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
[
  Ca  Ca0  2  0.0947  0.5000  0.7230  1
  H  H1  2  0.4983  0.5000  0.0671  1
  Au  Au2  2  0.3695  0.5000  0.6365  1
  S  S3  2  0.1266  0.0000  0.2345  1
]