data_TlAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.16
_cell_length_b   8.16
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   154.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAs2
_chemical_formula_sum   'Tl2 As4'
_cell_volume   163.53
_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  Tl4  1  0.8  0.09  0.28  1.0
  Tl  Tl5  1  0.8  0.91  0.43  1.0
  As  As0  1  0.8  0.13  0.28  1.0
  As  As1  1  0.8  0.77  0.28  1.0
  As  As2  1  0.8  0.23  0.43  1.0
  As  As3  1  0.8  0.87  0.43  1.0

data_TlAs2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.6
_cell_length_b   5.71
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   102.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlAs2
_chemical_formula_sum   'Tl2 As4'
_cell_volume   163.53
_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  0.09  0.57  0.09  1.0
  As  As1  2  0.13  0.57  0.13  1.0
  As  As2  2  0.23  0.43  0.23  1.0

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