data_[Ca16H4Au4]
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 [9.2657]
_cell_length_b [8.0073]
_cell_length_c [9.5689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca4HAu]
_chemical_formula_sum '[Ca16 H4 Au4]'
_cell_volume [709.9485]
_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  0.0000  0.2826  0.5452  1.0
  Ca  Ca1  8  0.1954  0.0403  0.2500  1.0
  H  H2  4  0.0000  0.1317  0.7500  1.0
  Au  Au3  4  0.0000  0.3915  0.2500  1.0
]