data_TlAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAs3
_chemical_formula_sum   'Tl2 As6'
_cell_volume   201.48
_cell_formula_units_Z   2
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  Tl6  1  0.74  0.66  0.89  1.0
  Tl  Tl7  1  0.74  0.34  0.3  1.0
  As  As0  1  0.74  0.71  0.89  1.0
  As  As1  1  0.74  0.29  0.3  1.0
  As  As2  1  0.19  0.84  0.89  1.0
  As  As3  1  0.29  0.16  0.3  1.0
  As  As4  1  0.19  0.16  0.3  1.0
  As  As5  1  0.29  0.84  0.89  1.0

data_TlAs3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.19
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   108.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlAs3
_chemical_formula_sum   'Tl2 As6'
_cell_volume   201.48
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.2  0.5  0.34  1.0
  As  As1  2  0.2  0.05  0.16  1.0
  As  As2  2  0.2  0.5  0.29  1.0
  As  As3  2  0.2  0.95  0.16  1.0

Tl Tl As As As As As As
Tl Tl As As As As As As 0 2 o o o 1 3 o o o 4 7 o o o 5 6 o o o 