data_ZrHgSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   146.73
_cell_angle_beta   140.4
_cell_angle_gamma   52.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgSb
_chemical_formula_sum   'Zr1 Hg1 Sb1'
_cell_volume   69.99
_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  Zr2  1  0.0  0.0  0.5  1.0
  Hg  Hg0  1  0.0  0.0  0.44  1.0
  Sb  Sb1  1  0.0  0.0  0.07  1.0

data_ZrHgSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.97
_cell_length_c   5.86
_cell_angle_alpha   109.8
_cell_angle_beta   106.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgSb
_chemical_formula_sum   'Zr1 Hg1 Sb1'
_cell_volume   69.99
_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  0.5  0.5  1.0
  Hg  Hg1  1  0.0  0.44  0.44  1.0
  Sb  Sb2  1  0.0  0.07  0.07  1.0

Zr Hg Sb
Zr Hg Sb 0 1 o o o 0 2 o o o 1 2 o o o 