data_BaNiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   4.46
_cell_length_c   6.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiHg2
_chemical_formula_sum   'Ba1 Ni1 Hg2'
_cell_volume   101.29
_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
  Ba  Ba0  1  0.74  0.23  0.86  1.0
  Ni  Ni3  1  0.0  0.0  0.29  1.0
  Hg  Hg1  1  0.0  0.0  0.02  1.0
  Hg  Hg2  1  0.74  0.23  0.65  1.0

data_BaNiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   4.46
_cell_length_c   6.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiHg2
_chemical_formula_sum   'Ba1 Ni1 Hg2'
_cell_volume   101.29
_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
  Ba  Ba0  1  0.74  0.23  0.86  1.0
  Ni  Ni1  1  0.0  0.0  0.29  1.0
  Hg  Hg2  1  0.0  0.0  0.02  1.0
  Hg  Hg3  1  0.74  0.23  0.65  1.0

Ba Ni Hg Hg