data_CaHg2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   4.69
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   101.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHg2Os
_chemical_formula_sum   'Ca1 Hg2 Os1'
_cell_volume   84.4
_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  1  0.53  0.0  0.35  1.0
  Hg  Hg1  1  0.21  0.35  0.02  1.0
  Hg  Hg2  1  0.33  0.0  0.52  1.0
  Os  Os3  1  0.16  0.35  0.98  1.0

data_CaHg2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.69
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   101.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHg2Os
_chemical_formula_sum   'Ca1 Hg2 Os1'
_cell_volume   84.4
_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  1  0.53  0.0  0.35  1.0
  Hg  Hg1  1  0.21  0.35  0.02  1.0
  Hg  Hg2  1  0.33  0.0  0.52  1.0
  Os  Os3  1  0.16  0.35  0.98  1.0

Ca Hg Hg Os