data_[Ca3Cd2Hg7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.8342]
_cell_length_b [4.3105]
_cell_length_c [16.0094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca3Cd2Hg7]
_chemical_formula_sum '[Ca3 Cd2 Hg7]'
_cell_volume [329.9341]
_cell_formula_units_Z [1]
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  0.1882  0.0000  0.3682  1.0
  Ca  Ca1  1  0.5000  0.5000  0.0000  1.0
  Cd  Cd2  2  0.3531  0.5000  0.7248  1.0
  Hg  Hg3  2  0.0881  0.5000  0.1630  1.0
  Hg  Hg4  2  0.2726  0.5000  0.5481  1.0
  Hg  Hg5  2  0.4183  0.0000  0.8521  1.0
  Hg  Hg6  1  0.0000  0.0000  0.0000  1.0
]