data_[Ba4Ca6Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2061]
_cell_length_b [4.5685]
_cell_length_c [10.2985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Ca3Hg2]
_chemical_formula_sum '[Ba4 Ca6 Hg4]'
_cell_volume [561.5939]
_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
[
  Ba  Ba0  4  0.1526  0.0000  0.7926  1
  Ca  Ca1  4  0.1269  0.5000  0.4383  1
  Ca  Ca2  2  0.0000  0.5000  0.0000  1
  Hg  Hg3  4  0.1464  0.0000  0.2306  1
]