data_[Ta21Se36O3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.2450]
_cell_length_b [13.2450]
_cell_length_c [8.5897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ta7Se12O]
_chemical_formula_sum '[Ta21 Se36 O3]'
_cell_volume [1304.9991]
_cell_formula_units_Z [3]
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  18  0.0437  0.8840  0.8637  1
  Ta  Ta1  3  0.0000  0.0000  0.5000  1
  Se  Se2  18  0.0181  0.4395  0.6636  1
  Se  Se3  18  0.0497  0.8688  0.3309  1
  O  O4  3  0.0000  0.0000  0.0000  1
]