data_NiHgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   150.64
_cell_angle_beta   150.64
_cell_angle_gamma   42.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHgBi
_chemical_formula_sum   'Ni1 Hg1 Bi1'
_cell_volume   64.55
_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  Ni2  1  0.0  0.0  0.04  1.0
  Hg  Hg1  1  0.0  0.0  0.41  1.0
  Bi  Bi0  1  0.0  0.0  0.66  1.0

data_NiHgBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   111.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiHgBi
_chemical_formula_sum   'Ni2 Hg2 Bi2'
_cell_volume   129.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.04  0.0  0.04  1.0
  Hg  Hg1  2  0.41  0.0  0.41  1.0
  Bi  Bi2  2  0.16  0.5  0.66  1.0

Ni Hg Bi