data_Sc2HgGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   138.84
_cell_angle_beta   138.84
_cell_angle_gamma   59.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgGe
_chemical_formula_sum   'Sc2 Hg1 Ge1'
_cell_volume   83.57
_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  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.04  0.0  0.52  1.0
  Hg  Hg1  1  0.0  0.04  0.52  1.0
  Ge  Ge0  1  0.0  0.0  0.03  1.0

data_Sc2HgGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   5.8
_cell_angle_alpha   110.58
_cell_angle_beta   110.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgGe
_chemical_formula_sum   'Sc2 Hg1 Ge1'
_cell_volume   83.57
_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
  Sc  Sc1  1  0.48  0.0  0.52  1.0
  Hg  Hg2  1  0.52  0.04  0.52  1.0
  Ge  Ge3  1  0.97  0.0  0.97  1.0

Sc Sc Hg Ge