data_ZrCu2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   2.83
_cell_angle_alpha   100.7
_cell_angle_beta   100.7
_cell_angle_gamma   112.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2Hg
_chemical_formula_sum   'Zr1 Cu2 Hg1'
_cell_volume   70.58
_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  0.0  1.0
  Cu  Cu0  1  0.01  0.22  0.34  1.0
  Cu  Cu1  1  0.01  0.78  0.34  1.0
  Hg  Hg2  1  0.97  0.0  0.0  1.0

data_ZrCu2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   112.57
_cell_angle_beta   100.7
_cell_angle_gamma   100.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2Hg
_chemical_formula_sum   'Zr1 Cu2 Hg1'
_cell_volume   70.58
_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  0.0  1.0
  Cu  Cu1  1  0.34  0.01  0.78  1.0
  Cu  Cu2  1  0.34  0.01  0.22  1.0
  Hg  Hg3  1  0.0  0.97  0.0  1.0

Zr Cu Cu Hg