data_ZrTa2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   4.63
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   103.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2Hg
_chemical_formula_sum   'Zr1 Ta2 Hg1'
_cell_volume   80.07
_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
  Zr  Zr3  1  0.11  0.0  0.81  1.0
  Ta  Ta1  1  0.16  0.0  0.15  1.0
  Ta  Ta2  1  0.07  0.32  0.38  1.0
  Hg  Hg0  1  0.53  0.32  0.37  1.0

data_ZrTa2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.63
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   103.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2Hg
_chemical_formula_sum   'Zr1 Ta2 Hg1'
_cell_volume   80.07
_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
  Zr  Zr0  1  0.11  0.0  0.81  1.0
  Ta  Ta1  1  0.07  0.32  0.38  1.0
  Ta  Ta2  1  0.16  0.0  0.15  1.0
  Hg  Hg3  1  0.53  0.32  0.37  1.0

Zr Ta Ta Hg
Zr Ta Ta Hg 0 1 o o + 1 2 o o o 1 3 o o o 2 3 - o o 2 3 o o o 