data_TaHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   2.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHg3
_chemical_formula_sum   'Ta1 Hg3'
_cell_volume   84.23
_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  0.0  1.0
  Hg  Hg0  1  0.07  0.0  0.0  1.0
  Hg  Hg1  1  0.54  0.29  0.49  1.0
  Hg  Hg2  1  0.54  0.71  0.49  1.0

data_TaHg3
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.52
_cell_length_b   2.99
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   112.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaHg3
_chemical_formula_sum   'Ta1 Hg3'
_cell_volume   84.23
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.07  0.0  0.0  1.0
  Hg  Hg2  1  0.54  0.5  0.29  1.0
  Hg  Hg3  1  0.54  0.5  0.71  1.0

Ta Hg Hg Hg