data_ZrTiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   148.9
_cell_angle_beta   148.9
_cell_angle_gamma   44.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiHg
_chemical_formula_sum   'Zr1 Ti1 Hg1'
_cell_volume   61.58
_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  Zr2  1  0.0  0.0  0.72  1.0
  Ti  Ti1  1  0.0  0.0  0.53  1.0
  Hg  Hg0  1  0.0  0.0  0.11  1.0

data_ZrTiHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   112.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTiHg
_chemical_formula_sum   'Zr2 Ti2 Hg2'
_cell_volume   123.15
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.28  1.0
  Ti  Ti1  2  0.0  0.0  0.47  1.0
  Hg  Hg2  2  0.0  0.0  0.89  1.0

Zr Ti Hg