data_[Ca4Ag4Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0909]
_cell_length_b [4.8403]
_cell_length_c [7.3168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.4504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaAgHg]
_chemical_formula_sum '[Ca4 Ag4 Hg4]'
_cell_volume [303.3019]
_cell_formula_units_Z [4]
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  0.0400  0.5000  0.7909  1.0
  Ag  Ag1  4  0.1574  0.0000  0.1970  1.0
  Hg  Hg2  4  0.1716  0.0000  0.6314  1.0
]