data_Sc2ReHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.12
_cell_angle_alpha   103.19
_cell_angle_beta   103.19
_cell_angle_gamma   32.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ReHg
_chemical_formula_sum   'Sc2 Re1 Hg1'
_cell_volume   79.08
_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  Sc2  1  0.14  0.0  0.32  1.0
  Sc  Sc3  1  0.62  0.0  0.53  1.0
  Re  Re1  1  0.68  0.0  0.95  1.0
  Hg  Hg0  1  0.39  0.0  0.66  1.0

data_Sc2ReHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.12
_cell_length_c   5.44
_cell_angle_alpha   103.19
_cell_angle_beta   106.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ReHg
_chemical_formula_sum   'Sc2 Re1 Hg1'
_cell_volume   79.08
_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  0.32  0.14  1.0
  Sc  Sc1  1  0.0  0.53  0.62  1.0
  Re  Re2  1  0.0  0.95  0.68  1.0
  Hg  Hg3  1  0.0  0.66  0.39  1.0

Sc Sc Re Hg
Sc Sc Re Hg 0 3 o o o 1 3 o o o 1 2 o o o 2 3 o o o 