data_NiHg2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   150.87
_cell_angle_beta   132.29
_cell_angle_gamma   56.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHg2Bi
_chemical_formula_sum   'Ni1 Hg2 Bi1'
_cell_volume   88.9
_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
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.58  0.0  0.21  1.0
  Hg  Hg2  1  0.0  0.54  0.32  1.0
  Bi  Bi0  1  0.0  0.0  0.53  1.0

data_NiHg2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.09
_cell_length_c   6.29
_cell_angle_alpha   113.86
_cell_angle_beta   104.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHg2Bi
_chemical_formula_sum   'Ni1 Hg2 Bi1'
_cell_volume   88.9
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.37  0.79  0.37  1.0
  Hg  Hg2  1  0.68  0.23  0.23  1.0
  Bi  Bi3  1  0.47  0.47  0.47  1.0

Ni Hg Hg Bi