data_BaNi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   135.19
_cell_angle_beta   114.26
_cell_angle_gamma   83.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNi2Hg
_chemical_formula_sum   'Ba1 Ni2 Hg1'
_cell_volume   99.91
_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  0.0  0.0  0.97  1.0
  Ni  Ni2  1  0.0  0.0  0.37  1.0
  Ni  Ni3  1  0.07  0.0  0.25  1.0
  Hg  Hg1  1  0.0  0.95  0.56  1.0

data_BaNi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   65.74
_cell_angle_beta   67.6
_cell_angle_gamma   67.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNi2Hg
_chemical_formula_sum   'Ba1 Ni2 Hg1'
_cell_volume   99.91
_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  0.0  0.0  0.97  1.0
  Ni  Ni1  1  0.0  0.0  0.37  1.0
  Ni  Ni2  1  0.0  0.93  0.25  1.0
  Hg  Hg3  1  0.95  -0.0  0.6  1.0

Ba Ni Ni Hg