data_[Ca4Ga2Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.6802]
_cell_length_b [13.7332]
_cell_length_c [4.3936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca2GaHg6]
_chemical_formula_sum '[Ca4 Ga2 Hg12]'
_cell_volume [463.4045]
_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  4  0.0000  0.1985  0.5000  1.0
  Ga  Ga1  2  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  8  0.1918  0.3532  0.0000  1.0
  Hg  Hg3  4  0.2144  0.5000  0.5000  1.0
]