data_ScCu2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.43
_cell_angle_alpha   115.73
_cell_angle_beta   115.73
_cell_angle_gamma   44.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2Hg
_chemical_formula_sum   'Sc1 Cu2 Hg1'
_cell_volume   67.12
_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  0.31  0.0  0.94  1.0
  Cu  Cu0  1  0.98  0.0  0.82  1.0
  Cu  Cu1  1  0.83  0.0  0.02  1.0
  Hg  Hg2  1  0.62  0.0  0.01  1.0

data_ScCu2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.43
_cell_length_c   4.95
_cell_angle_alpha   115.73
_cell_angle_beta   112.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2Hg
_chemical_formula_sum   'Sc1 Cu2 Hg1'
_cell_volume   67.12
_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  0.94  0.31  1.0
  Cu  Cu1  1  0.0  0.02  0.83  1.0
  Cu  Cu2  1  0.0  0.82  0.98  1.0
  Hg  Hg3  1  0.0  0.01  0.62  1.0

Sc Cu Cu Hg
Sc Cu Cu Hg 0 1 - o o 0 3 o o + 1 2 o o + 2 3 o o o 