data_[Ca2Ta2Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ta  1.5000  1.4500  0.8200
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.2666]
_cell_length_b [3.0990]
_cell_length_c [5.3745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9197]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaTaHg2]
_chemical_formula_sum '[Ca2 Ta2 Hg4]'
_cell_volume [178.5462]
_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  0.2455  0.5000  0.1710  1
  Ta  Ta1  2  0.0080  0.5000  0.5921  1
  Hg  Hg2  2  0.2516  0.0000  0.6588  1
  Hg  Hg3  2  0.4949  0.5000  0.0781  1
]