data_[Ta2S2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.6037]
_cell_length_b [9.4491]
_cell_length_c [4.5765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaSO6]
_chemical_formula_sum '[Ta2 S2 O12]'
_cell_volume [193.9637]
_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
[
  Ta  Ta0  2  0.0000  0.0000  0.0000  1
  S  S1  2  0.0000  0.5000  0.5000  1
  O  O2  8  0.2056  0.3766  0.7119  1
  O  O3  4  0.2320  0.5000  0.2745  1
]