data_ZrTa2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   137.22
_cell_angle_beta   130.24
_cell_angle_gamma   67.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2Hg
_chemical_formula_sum   'Zr1 Ta2 Hg1'
_cell_volume   79.12
_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  0.0  0.0  0.43  1.0
  Ta  Ta1  1  0.0  0.0  0.06  1.0
  Ta  Ta2  1  0.96  0.0  0.18  1.0
  Hg  Hg0  1  0.0  0.26  0.26  1.0

data_ZrTa2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.52
_cell_length_c   5.37
_cell_angle_alpha   114.88
_cell_angle_beta   111.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2Hg
_chemical_formula_sum   'Zr1 Ta2 Hg1'
_cell_volume   79.12
_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  0.0  0.43  0.43  1.0
  Ta  Ta1  1  0.0  0.06  0.06  1.0
  Ta  Ta2  1  0.0  0.18  0.22  1.0
  Hg  Hg3  1  0.74  1.0  1.0  1.0

Zr Ta Ta Hg