data_[Ca4Hg2Os2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.4851]
_cell_length_b [5.0419]
_cell_length_c [10.9240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ca2HgOs]
_chemical_formula_sum '[Ca4 Hg2 Os2]'
_cell_volume [191.9539]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.9608  1
  Ca  Ca1  2  0.0000  0.5000  0.7633  1
  Hg  Hg2  2  0.0000  0.0000  0.5393  1
  Os  Os3  2  0.0000  0.5000  0.2366  1
]