data_[Rb6P2Se2]
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 [P-1]
_cell_length_a [5.9847]
_cell_length_b [8.4592]
_cell_length_c [9.8393]
_cell_angle_alpha [109.9942]
_cell_angle_beta [105.6222]
_cell_angle_gamma [94.5985]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb3PSe]
_chemical_formula_sum '[Rb6 P2 Se2]'
_cell_volume [442.5679]
_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  2  0.1715  0.9793  0.3638  1.0
  Rb  Rb1  2  0.1802  0.4412  0.3354  1.0
  Rb  Rb2  2  0.4524  0.7780  0.0131  1.0
  P  P3  2  0.0618  0.3944  0.9445  1.0
  Se  Se4  2  0.3265  0.8191  0.6607  1.0
]