data_ScTlSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   134.38
_cell_angle_beta   134.38
_cell_angle_gamma   66.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlSn2
_chemical_formula_sum   'Sc1 Tl1 Sn2'
_cell_volume   99.88
_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
  Tl  Tl3  1  0.0  0.0  0.88  1.0
  Sn  Sn1  1  0.26  0.0  0.44  1.0
  Sn  Sn2  1  0.0  0.26  0.44  1.0

data_ScTlSn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   123.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTlSn2
_chemical_formula_sum   'Sc2 Tl2 Sn4'
_cell_volume   199.77
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.88  1.0
  Sn  Sn2  4  0.37  0.37  0.18  1.0

Sc Tl Sn Sn