data_TiTlAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   3.61
_cell_angle_alpha   92.25
_cell_angle_beta   92.25
_cell_angle_gamma   105.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlAs2
_chemical_formula_sum   'Ti1 Tl1 As2'
_cell_volume   81.75
_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
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.93  0.0  0.0  1.0
  As  As0  1  0.35  0.06  0.8  1.0
  As  As1  1  0.35  0.94  0.8  1.0

data_TiTlAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   105.86
_cell_angle_beta   92.25
_cell_angle_gamma   92.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlAs2
_chemical_formula_sum   'Ti1 Tl1 As2'
_cell_volume   81.75
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.93  0.0  1.0
  As  As2  1  0.8  0.35  0.06  1.0
  As  As3  1  0.8  0.35  0.94  1.0

Ti Tl As As
Ti Tl As As 0 1 - o o 2 3 o - o 