data_SrTaHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   6.54
_cell_angle_alpha   152.16
_cell_angle_beta   142.11
_cell_angle_gamma   47.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTaHg
_chemical_formula_sum   'Sr1 Ta1 Hg1'
_cell_volume   79.75
_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
  Sr  Sr1  1  0.0  0.0  0.91  1.0
  Ta  Ta2  1  0.0  0.0  0.45  1.0
  Hg  Hg0  1  0.0  0.0  0.55  1.0

data_SrTaHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.24
_cell_length_c   6.54
_cell_angle_alpha   108.94
_cell_angle_beta   103.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTaHg
_chemical_formula_sum   'Sr1 Ta1 Hg1'
_cell_volume   79.75
_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
  Sr  Sr0  1  0.0  0.91  0.91  1.0
  Ta  Ta1  1  0.0  0.45  0.45  1.0
  Hg  Hg2  1  0.0  0.55  0.55  1.0

Sr Ta Hg
Sr Ta Hg 0 2 o o o 1 2 o o o 