data_YSc2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   5.2
_cell_angle_alpha   113.62
_cell_angle_beta   113.62
_cell_angle_gamma   33.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSc2Tl
_chemical_formula_sum   'Y1 Sc2 Tl1'
_cell_volume   105.29
_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  0.0  1.0
  Sc  Sc0  1  0.14  0.0  0.43  1.0
  Sc  Sc1  1  0.77  0.0  0.3  1.0
  Tl  Tl2  1  0.96  0.0  0.36  1.0

data_YSc2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   5.2
_cell_length_c   6.32
_cell_angle_alpha   113.62
_cell_angle_beta   106.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSc2Tl
_chemical_formula_sum   'Y1 Sc2 Tl1'
_cell_volume   105.29
_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  Y0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.3  0.77  1.0
  Sc  Sc2  1  0.0  0.43  0.14  1.0
  Tl  Tl3  1  0.0  0.36  0.96  1.0

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