# generated using pymatgen
data_Ba2TlFe2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76252400
_cell_length_b   3.76252400
_cell_length_c   13.40898800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TlFe2O7
_chemical_formula_sum   'Ba2 Tl1 Fe2 O7'
_cell_volume   189.82550320
_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
  Ba  Ba0  1  0.50000000  0.50000000  0.70643900  1.0
  Ba  Ba1  1  0.50000000  0.50000000  0.29356100  1.0
  Tl  Tl2  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.89314200  1.0
  Fe  Fe4  1  0.00000000  0.00000000  0.10685800  1.0
  O  O5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.00000000  0.50000000  0.86938500  1.0
  O  O7  1  0.50000000  0.00000000  0.86938500  1.0
  O  O8  1  0.00000000  0.50000000  0.13061500  1.0
  O  O9  1  0.50000000  0.00000000  0.13061500  1.0
  O  O10  1  0.00000000  0.00000000  0.65502900  1.0
  O  O11  1  0.00000000  0.00000000  0.34497100  1.0