# generated using pymatgen
data_TlFeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50470466
_cell_length_b   6.50470466
_cell_length_c   6.84423668
_cell_angle_alpha   64.48877275
_cell_angle_beta   64.48877275
_cell_angle_gamma   46.14618598
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeS2
_chemical_formula_sum   'Tl2 Fe2 S4'
_cell_volume   184.52915248
_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  Tl0  1  0.68263600  0.68263600  0.35920500  1.0
  Tl  Tl1  1  0.31736400  0.31736400  0.64079500  1.0
  Fe  Fe2  1  0.25055700  0.74944300  0.00000000  1.0
  Fe  Fe3  1  0.74944300  0.25055700  0.00000000  1.0
  S  S4  1  0.34338400  0.34338400  0.06647600  1.0
  S  S5  1  0.65661600  0.65661600  0.93352400  1.0
  S  S6  1  0.04032200  0.04032200  0.72520700  1.0
  S  S7  1  0.95967800  0.95967800  0.27479300  1.0