data_CoRe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   4.28
_cell_length_c   4.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoRe2Hg
_chemical_formula_sum   'Co1 Re2 Hg1'
_cell_volume   61.43
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.56  0.0  0.3  1.0
  Re  Re3  1  0.0  0.14  0.3  1.0
  Hg  Hg1  1  0.56  0.14  0.0  1.0

data_CoRe2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.28
_cell_length_c   4.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoRe2Hg
_chemical_formula_sum   'Co1 Re2 Hg1'
_cell_volume   61.43
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  -0.0  0.14  0.3  1.0
  Re  Re2  1  0.56  0.0  0.3  1.0
  Hg  Hg3  1  0.56  0.14  -0.0  1.0

Co Re Re Hg
Co Re Re Hg 0 3 - o o 0 2 o o o 1 3 o o o 1 2 + o o 