data_[Ba2Tl1V2O7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  V  1.6300  1.3500  0.7775
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.8842]
_cell_length_b [3.8113]
_cell_length_c [13.5824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ba2TlV2O7]
_chemical_formula_sum '[Ba2 Tl1 V2 O7]'
_cell_volume [201.0694]
_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  0.9940  0.0000  0.2967  1
  Ba  Ba1  1  0.9983  0.0000  0.7059  1
  Tl  Tl2  1  0.4973  0.5000  0.5005  1
  V  V3  1  0.4693  0.5000  0.1457  1
  V  V4  1  0.5010  0.5000  0.8534  1
  O  O5  1  0.0009  0.5000  0.8597  1
  O  O6  1  0.0021  0.0000  0.4994  1
  O  O7  1  0.0191  0.5000  0.1309  1
  O  O8  1  0.4983  0.5000  0.7179  1
  O  O9  1  0.4996  0.5000  0.2819  1
  O  O10  1  0.5007  0.0000  0.8693  1
  O  O11  1  0.5191  0.0000  0.1388  1
]