data_Tl3As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3As2
_chemical_formula_sum   'Tl3 As2'
_cell_volume   146.68
_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
  Tl  Tl2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.41  0.39  0.75  1.0
  Tl  Tl4  1  0.0  0.78  0.53  1.0
  As  As0  1  0.41  0.39  0.74  1.0
  As  As1  1  0.0  0.78  0.55  1.0

data_Tl3As2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3As2
_chemical_formula_sum   'Tl3 As2'
_cell_volume   146.68
_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
  Tl  Tl0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.78  0.53  1.0
  Tl  Tl2  1  0.41  0.39  0.75  1.0
  As  As3  1  0.0  0.78  0.55  1.0
  As  As4  1  0.41  0.39  0.74  1.0

Tl Tl Tl As As
Tl Tl Tl As As 0 3 o o - 0 1 o o - 1 3 o o o 2 4 o o o 