# generated using pymatgen
data_TlI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97949172
_cell_length_b   4.97949009
_cell_length_c   4.97948979
_cell_angle_alpha   59.99998805
_cell_angle_beta   59.99999886
_cell_angle_gamma   59.99997624
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlI
_chemical_formula_sum   'Tl1 I1'
_cell_volume   87.30510007
_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  -0.00000000  -0.00000000  0.00000000  1.0
  I  I1  1  0.50000000  0.50000000  0.50000000  1.0