data_[Rb4Ta4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9674]
_cell_length_b [3.7150]
_cell_length_c [15.8750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbTaSe3]
_chemical_formula_sum '[Rb4 Ta4 Se12]'
_cell_volume [587.8285]
_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
[
  Rb  Rb0  4  0.0393  0.7500  0.8325  1.0
  Ta  Ta1  4  0.1591  0.2500  0.5682  1.0
  Se  Se2  4  0.0231  0.2500  0.4066  1.0
  Se  Se3  4  0.1968  0.2500  0.9969  1.0
  Se  Se4  4  0.2478  0.7500  0.2063  1.0
]