data_TaNi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   133.3
_cell_angle_beta   133.3
_cell_angle_gamma   68.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi2Hg
_chemical_formula_sum   'Ta1 Ni2 Hg1'
_cell_volume   60.03
_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
  Ta  Ta3  1  0.0  0.0  0.03  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.93  0.0  0.02  1.0
  Hg  Hg0  1  0.0  0.93  0.02  1.0

data_TaNi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   4.87
_cell_angle_alpha   113.35
_cell_angle_beta   113.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi2Hg
_chemical_formula_sum   'Ta1 Ni2 Hg1'
_cell_volume   60.03
_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
  Ta  Ta0  1  0.97  0.0  0.97  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.98  0.0  0.91  1.0
  Hg  Hg3  1  0.91  0.93  0.91  1.0

Ta Ni Ni Hg