data_[Rb4P4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [7.4540]
_cell_length_b [9.2069]
_cell_length_c [9.9002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [RbPSe3]
_chemical_formula_sum '[Rb4 P4 Se12]'
_cell_volume [679.4330]
_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  0.0000  0.2435  0.5000  1.0
  P  P1  4  0.0000  0.5000  0.1615  1.0
  Se  Se2  8  0.2480  0.5000  0.2735  1.0
  Se  Se3  4  0.0000  0.3153  0.0000  1.0
]