data_[Ca4Ag2Hg5]
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 [P2/m]
_cell_length_a [7.8946]
_cell_length_b [3.8964]
_cell_length_c [9.6250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca4Ag2Hg5]
_chemical_formula_sum '[Ca4 Ag2 Hg5]'
_cell_volume [295.1970]
_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  0.1891  0.5000  0.8739  1.0
  Ca  Ca1  2  0.2564  0.5000  0.4270  1.0
  Ag  Ag2  2  0.0668  0.0000  0.6355  1.0
  Hg  Hg3  2  0.1640  0.0000  0.1452  1.0
  Hg  Hg4  2  0.4399  0.0000  0.6767  1.0
  Hg  Hg5  1  0.5000  0.0000  0.0000  1.0
]