data_Sr2NiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.79
_cell_length_c   7.78
_cell_angle_alpha   90.0
_cell_angle_beta   95.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2NiHg
_chemical_formula_sum   'Sr2 Ni1 Hg1'
_cell_volume   114.54
_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
  Sr  Sr2  1  0.63  0.89  0.73  1.0
  Sr  Sr3  1  0.52  0.89  0.01  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.62  0.0  0.87  1.0

data_Sr2NiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   3.91
_cell_length_c   7.78
_cell_angle_alpha   95.64
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2NiHg
_chemical_formula_sum   'Sr2 Ni1 Hg1'
_cell_volume   114.54
_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
  Sr  Sr0  1  0.11  0.37  0.27  1.0
  Sr  Sr1  1  0.11  0.48  0.99  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.38  0.13  1.0

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