data_ScCo2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   131.43
_cell_angle_beta   129.06
_cell_angle_gamma   73.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCo2Hg
_chemical_formula_sum   'Sc1 Co2 Hg1'
_cell_volume   63.2
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.0  0.07  0.01  1.0
  Co  Co1  1  0.98  0.0  0.85  1.0
  Hg  Hg2  1  0.0  0.0  0.86  1.0

data_ScCo2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.14
_cell_length_c   4.81
_cell_angle_alpha   115.47
_cell_angle_beta   114.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCo2Hg
_chemical_formula_sum   'Sc1 Co2 Hg1'
_cell_volume   63.2
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.85  0.87  1.0
  Co  Co2  1  0.93  0.95  0.95  1.0
  Hg  Hg3  1  0.0  0.86  0.86  1.0

Sc Co Co Hg