data_CrNi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   3.35
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi2Hg
_chemical_formula_sum   'Cr1 Ni2 Hg1'
_cell_volume   54.15
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.36  0.67  0.73  1.0
  Ni  Ni3  1  0.36  0.67  0.21  1.0
  Hg  Hg1  1  0.0  0.0  0.97  1.0

data_CrNi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   3.35
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi2Hg
_chemical_formula_sum   'Cr1 Ni2 Hg1'
_cell_volume   54.15
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.36  0.67  0.21  1.0
  Ni  Ni2  1  0.36  0.67  0.73  1.0
  Hg  Hg3  1  0.0  0.0  0.97  1.0

Cr Ni Ni Hg
Cr Ni Ni Hg 0 3 o o - 0 1 o - - 0 2 o - o 1 3 o + o 1 3 + + o 2 3 o + - 