data_[Ta8Cu8O24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6548]
_cell_length_b [8.6589]
_cell_length_c [6.8806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaCuO3]
_chemical_formula_sum '[Ta8 Cu8 O24]'
_cell_volume [575.0937]
_cell_formula_units_Z [8]
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
[
  Ta  Ta0  4  0.0000  0.2003  0.5000  1.0
  Ta  Ta1  4  0.2487  0.0000  0.2780  1.0
  Cu  Cu2  4  0.0000  0.1528  0.0000  1.0
  Cu  Cu3  4  0.2151  0.0000  0.8006  1.0
  O  O4  8  0.0925  0.1626  0.2450  1.0
  O  O5  8  0.1320  0.3389  0.6062  1.0
  O  O6  4  0.1292  0.0000  0.5576  1.0
  O  O7  4  0.1901  0.5000  0.9706  1.0
]