data_BaNi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   137.88
_cell_angle_beta   137.88
_cell_angle_gamma   61.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNi2Hg
_chemical_formula_sum   'Ba1 Ni2 Hg1'
_cell_volume   84.6
_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  0.95  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.07  0.0  0.48  1.0
  Hg  Hg1  1  0.0  0.07  0.48  1.0

data_BaNi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   5.75
_cell_angle_alpha   111.06
_cell_angle_beta   111.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNi2Hg
_chemical_formula_sum   'Ba1 Ni2 Hg1'
_cell_volume   84.6
_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  0.05  0.0  0.05  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.52  0.0  0.59  1.0
  Hg  Hg3  1  0.59  0.07  0.59  1.0

Ba Ni Ni Hg