data_Sc2CuHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   5.95
_cell_angle_alpha   102.8
_cell_angle_beta   102.8
_cell_angle_gamma   43.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CuHg
_chemical_formula_sum   'Sc2 Cu1 Hg1'
_cell_volume   85.15
_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  0.03  0.0  0.32  1.0
  Sc  Sc3  1  0.14  0.0  0.46  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.58  0.0  0.89  1.0

data_Sc2CuHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.62
_cell_length_c   5.95
_cell_angle_alpha   102.8
_cell_angle_beta   90.0
_cell_angle_gamma   111.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CuHg
_chemical_formula_sum   'Sc2 Cu1 Hg1'
_cell_volume   85.15
_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  0.86  0.54  1.0
  Sc  Sc1  1  0.0  0.97  0.68  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.42  0.11  1.0

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