data_CaHg2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   5.63
_cell_length_c   5.54
_cell_angle_alpha   90.0
_cell_angle_beta   91.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHg2Bi
_chemical_formula_sum   'Ca1 Hg2 Bi1'
_cell_volume   118.62
_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  Ca1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.9  0.82  0.21  1.0
  Hg  Hg3  1  0.73  0.82  0.33  1.0
  Bi  Bi0  1  0.82  0.0  0.77  1.0

data_CaHg2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   5.54
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHg2Bi
_chemical_formula_sum   'Ca1 Hg2 Bi1'
_cell_volume   118.62
_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  0.0  1.0
  Hg  Hg1  1  0.1  0.79  0.18  1.0
  Hg  Hg2  1  0.27  0.67  0.18  1.0
  Bi  Bi3  1  0.18  0.23  0.0  1.0

Ca Hg Hg Bi
Ca Hg Hg Bi 0 1 - - o 0 3 - o - 1 2 o o o 