data_ZrTa2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   9.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2Hg
_chemical_formula_sum   'Zr1 Ta2 Hg1'
_cell_volume   79.83
_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  0.85  1.0
  Ta  Ta1  1  0.0  0.0  0.39  1.0
  Ta  Ta2  1  0.76  0.0  0.21  1.0
  Hg  Hg0  1  0.76  0.0  0.31  1.0

data_ZrTa2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   9.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2Hg
_chemical_formula_sum   'Zr1 Ta2 Hg1'
_cell_volume   79.83
_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  0.0  0.85  1.0
  Ta  Ta1  1  0.0  0.0  0.39  1.0
  Ta  Ta2  1  0.76  0.0  0.21  1.0
  Hg  Hg3  1  0.76  0.0  0.31  1.0

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