data_Y2TlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   142.61
_cell_angle_beta   136.04
_cell_angle_gamma   59.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TlSi
_chemical_formula_sum   'Y2 Tl1 Si1'
_cell_volume   99.97
_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  Y2  1  0.0  0.0  0.8  1.0
  Y  Y3  1  0.99  0.0  0.83  1.0
  Tl  Tl1  1  0.0  0.32  0.42  1.0
  Si  Si0  1  0.0  0.0  0.57  1.0

data_Y2TlSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   4.65
_cell_length_c   6.21
_cell_angle_alpha   111.98
_cell_angle_beta   108.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TlSi
_chemical_formula_sum   'Y2 Tl1 Si1'
_cell_volume   99.97
_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  0.16  0.17  0.16  1.0
  Y  Y1  1  0.2  0.2  0.2  1.0
  Tl  Tl2  1  0.58  0.91  0.91  1.0
  Si  Si3  1  0.43  0.43  0.43  1.0

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