data_CoRe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   4.39
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   99.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoRe2Hg
_chemical_formula_sum   'Co1 Re2 Hg1'
_cell_volume   60.67
_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  0.89  0.0  0.57  1.0
  Re  Re2  1  0.68  0.0  0.03  1.0
  Re  Re3  1  0.8  0.19  0.27  1.0
  Hg  Hg1  1  0.0  0.19  0.85  1.0

data_CoRe2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.39
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   99.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoRe2Hg
_chemical_formula_sum   'Co1 Re2 Hg1'
_cell_volume   60.67
_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  0.89  0.0  0.57  1.0
  Re  Re1  1  0.68  0.0  0.03  1.0
  Re  Re2  1  0.8  0.19  0.27  1.0
  Hg  Hg3  1  0.0  0.19  0.85  1.0

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