data_YTl2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   6.54
_cell_angle_alpha   142.87
_cell_angle_beta   141.15
_cell_angle_gamma   54.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTl2As
_chemical_formula_sum   'Y1 Tl2 As1'
_cell_volume   105.25
_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  0.81  1.0
  Tl  Tl1  1  0.08  0.0  0.81  1.0
  Tl  Tl2  1  0.0  0.18  0.0  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_YTl2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.35
_cell_length_c   6.54
_cell_angle_alpha   109.43
_cell_angle_beta   108.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTl2As
_chemical_formula_sum   'Y1 Tl2 As1'
_cell_volume   105.25
_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  0.19  0.19  0.19  1.0
  Tl  Tl1  1  0.28  0.19  0.28  1.0
  Tl  Tl2  1  1.0  0.18  0.18  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Y Tl Tl As
Y Tl Tl As 0 1 o o o 0 2 o o + 0 3 o o + 2 3 o o o 