data_YSc2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   8.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSc2Tl
_chemical_formula_sum   'Y1 Sc2 Tl1'
_cell_volume   104.96
_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
  Y  Y3  1  0.0  0.0  0.19  1.0
  Sc  Sc0  1  0.78  0.78  0.16  1.0
  Sc  Sc1  1  0.0  0.0  0.14  1.0
  Tl  Tl2  1  0.78  0.78  0.99  1.0

data_YSc2Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   8.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YSc2Tl
_chemical_formula_sum   'Y2 Sc4 Tl2'
_cell_volume   209.91
_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
  Y  Y0  2  0.0  0.0  0.19  1.0
  Sc  Sc1  2  0.0  0.0  0.14  1.0
  Sc  Sc2  2  0.28  0.5  0.16  1.0
  Tl  Tl3  2  0.28  0.5  0.99  1.0

Y Sc Sc Tl
Y Sc Sc Tl 0 2 o o o 0 1 - - o 1 2 + + o 1 3 o o - 2 3 - - - 