data_Ca2HgOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   4.89
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HgOs
_chemical_formula_sum   'Ca2 Hg1 Os1'
_cell_volume   92.08
_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  0.44  0.82  1.0
  Ca  Ca1  1  0.0  0.0  0.78  1.0
  Hg  Hg2  1  0.53  0.44  0.93  1.0
  Os  Os3  1  0.0  0.0  0.82  1.0

data_Ca2HgOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.89
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HgOs
_chemical_formula_sum   'Ca2 Hg1 Os1'
_cell_volume   92.08
_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  0.0  0.0  0.78  1.0
  Ca  Ca1  1  0.53  0.44  0.82  1.0
  Hg  Hg2  1  0.53  0.44  0.93  1.0
  Os  Os3  1  0.0  0.0  0.82  1.0

Ca Ca Hg Os
Ca Ca Hg Os 0 2 o o o 1 3 o o o 