data_[Ca2Mg1Cd1Hg6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4788]
_cell_length_b [5.8743]
_cell_length_c [8.4383]
_cell_angle_alpha [72.4781]
_cell_angle_beta [82.1782]
_cell_angle_gamma [83.4458]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2MgCdHg6]
_chemical_formula_sum '[Ca2 Mg1 Cd1 Hg6]'
_cell_volume [255.7992]
_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  0.4310  0.1001  0.2739  1.0
  Mg  Mg1  1  0.0000  0.0000  0.0000  1.0
  Cd  Cd2  1  0.5000  0.5000  0.5000  1.0
  Hg  Hg3  2  0.0540  0.2058  0.5969  1.0
  Hg  Hg4  2  0.0825  0.6062  0.8051  1.0
  Hg  Hg5  2  0.4182  0.6768  0.1195  1.0
]