data_ZrCr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.58
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCr2Hg
_chemical_formula_sum   'Zr1 Cr2 Hg1'
_cell_volume   72.73
_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
  Cr  Cr0  1  0.61  0.79  0.57  1.0
  Cr  Cr1  1  0.61  0.79  0.73  1.0
  Hg  Hg2  1  0.0  0.0  0.15  1.0

data_ZrCr2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.58
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCr2Hg
_chemical_formula_sum   'Zr1 Cr2 Hg1'
_cell_volume   72.73
_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
  Cr  Cr1  1  0.61  0.79  0.57  1.0
  Cr  Cr2  1  0.61  0.79  0.73  1.0
  Hg  Hg3  1  0.0  0.0  0.15  1.0

Zr Cr Cr Hg
Zr Cr Cr Hg 0 3 o o o 1 2 o o o 