data_[Ba1Sr1Y1Tl1Cu2O7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Y  1.2200  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.8789]
_cell_length_b [3.8547]
_cell_length_c [12.5008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaSrYTlCu2O7]
_chemical_formula_sum '[Ba1 Sr1 Y1 Tl1 Cu2 O7]'
_cell_volume [186.9123]
_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  0.5120  0.5000  0.7951  1.0
  Sr  Sr1  1  0.5137  0.5000  0.2103  1.0
  Y  Y2  1  0.5104  0.5000  0.4951  1.0
  Tl  Tl3  1  0.0726  0.0000  0.0087  1.0
  Cu  Cu4  1  0.0096  0.0000  0.3599  1.0
  Cu  Cu5  1  0.0112  0.0000  0.6244  1.0
  O  O6  1  0.0009  0.0000  0.8387  1.0
  O  O7  1  0.0106  0.5000  0.3789  1.0
  O  O8  1  0.0118  0.5000  0.6099  1.0
  O  O9  1  0.4267  0.5000  0.0127  1.0
  O  O10  1  0.5094  0.0000  0.3777  1.0
  O  O11  1  0.5111  0.0000  0.6106  1.0
  O  O12  1  0.9850  0.0000  0.1779  1.0
]