data_Sc2TlHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   3.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TlHg
_chemical_formula_sum   'Sc2 Tl1 Hg1'
_cell_volume   90.3
_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  Sc1  1  0.78  0.8  0.77  1.0
  Sc  Sc2  1  0.78  0.2  0.77  1.0
  Tl  Tl3  1  0.55  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.0  1.0

data_Sc2TlHg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.53
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2TlHg
_chemical_formula_sum   'Sc2 Tl1 Hg1'
_cell_volume   90.31
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.77  0.2  0.78  1.0
  Tl  Tl1  1  -0.0  0.0  0.55  1.0
  Hg  Hg2  1  0.0  0.0  0.0  1.0

Sc Sc Tl Hg