data_[Rb6P2Se6]
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 [P6_3/mmc]
_cell_length_a [10.2675]
_cell_length_b [10.2675]
_cell_length_c [6.8614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Rb3PSe3]
_chemical_formula_sum '[Rb6 P2 Se6]'
_cell_volume [626.4333]
_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
[
  Rb  Rb0  6  0.1870  0.3741  0.7500  1
  P  P1  2  0.3333  0.6667  0.2500  1
  Se  Se2  6  0.2016  0.4032  0.2500  1
]