data_TlAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95
_cell_length_b   15.89
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAs3
_chemical_formula_sum   'Tl6 As18'
_cell_volume   772.26
_cell_formula_units_Z   6
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  Tl18  1  0.0  0.95  0.01  1.0
  Tl  Tl19  1  0.0  0.05  0.19  1.0
  Tl  Tl20  1  0.0  0.84  0.19  1.0
  Tl  Tl21  1  0.98  0.0  0.1  1.0
  Tl  Tl22  1  0.98  1.0  0.92  1.0
  Tl  Tl23  1  0.98  0.9  0.92  1.0
  As  As0  1  0.24  0.17  0.48  1.0
  As  As1  1  0.24  0.72  0.48  1.0
  As  As2  1  0.97  0.95  0.57  1.0
  As  As3  1  0.96  0.0  0.54  1.0
  As  As4  1  0.69  0.12  0.63  1.0
  As  As5  1  0.69  0.78  0.63  1.0
  As  As6  1  0.0  0.0  0.1  1.0
  As  As7  1  0.0  0.05  0.72  1.0
  As  As8  1  0.0  0.84  0.72  1.0
  As  As9  1  0.72  0.17  0.48  1.0
  As  As10  1  0.72  0.72  0.48  1.0
  As  As11  1  0.98  0.95  0.57  1.0
  As  As12  1  0.99  0.0  0.54  1.0
  As  As13  1  0.26  0.12  0.63  1.0
  As  As14  1  0.26  0.78  0.63  1.0
  As  As15  1  0.98  0.95  0.01  1.0
  As  As16  1  0.98  0.11  0.39  1.0
  As  As17  1  0.98  0.79  0.39  1.0

data_TlAs3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.11
_cell_length_b   7.95
_cell_length_c   15.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAs3
_chemical_formula_sum   'Tl6 As18'
_cell_volume   772.26
_cell_formula_units_Z   6
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  0.01  0.0  0.95  1.0
  Tl  Tl1  1  0.1  0.98  0.0  1.0
  Tl  Tl2  1  0.19  0.0  0.05  1.0
  Tl  Tl3  1  0.19  0.0  0.84  1.0
  Tl  Tl4  1  0.92  0.98  0.9  1.0
  Tl  Tl5  1  0.92  0.98  1.0  1.0
  As  As6  1  0.01  0.98  0.95  1.0
  As  As7  1  0.1  0.0  0.0  1.0
  As  As8  1  0.39  0.98  0.11  1.0
  As  As9  1  0.39  0.98  0.79  1.0
  As  As10  1  0.48  0.24  0.17  1.0
  As  As11  1  0.48  0.24  0.72  1.0
  As  As12  1  0.48  0.72  0.17  1.0
  As  As13  1  0.48  0.72  0.72  1.0
  As  As14  1  0.54  0.96  0.0  1.0
  As  As15  1  0.54  0.99  0.0  1.0
  As  As16  1  0.57  0.97  0.95  1.0
  As  As17  1  0.57  0.98  0.95  1.0
  As  As18  1  0.63  0.26  0.12  1.0
  As  As19  1  0.63  0.26  0.78  1.0
  As  As20  1  0.63  0.69  0.12  1.0
  As  As21  1  0.63  0.69  0.78  1.0
  As  As22  1  0.72  0.0  0.05  1.0
  As  As23  1  0.72  0.0  0.84  1.0

Tl Tl Tl Tl Tl Tl As As As As As As As As As As As As As As As As As As