data_[Cs4Ta4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5702]
_cell_length_b [14.9420]
_cell_length_c [6.5450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsTaSe4]
_chemical_formula_sum '[Cs4 Ta4 Se16]'
_cell_volume [870.3240]
_cell_formula_units_Z [4]
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
[
  Cs  Cs0  4  0.0000  0.3502  0.7500  1
  Ta  Ta1  4  0.0000  0.0002  0.7500  1
  Se  Se2  8  0.0819  0.1306  0.0451  1
  Se  Se3  8  0.2172  0.0574  0.6167  1
]