data_[Rb16Ga16Se32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1429]
_cell_length_b [11.1427]
_cell_length_c [16.4064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8174]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbGaSe2]
_chemical_formula_sum '[Rb16 Ga16 Se32]'
_cell_volume [2007.2228]
_cell_formula_units_Z [16]
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  8  0.0373  0.3124  0.8964  1
  Rb  Rb1  8  0.2145  0.0619  0.6085  1
  Ga  Ga2  8  0.1026  0.3109  0.1676  1
  Ga  Ga3  8  0.1438  0.0646  0.3325  1
  Se  Se4  8  0.0438  0.1876  0.4256  1
  Se  Se5  8  0.2069  0.4376  0.0777  1
  Se  Se6  8  0.2420  0.3121  0.7498  1
  Se  Se7  4  0.0000  0.0701  0.7500  1
  Se  Se8  4  0.0000  0.4456  0.2500  1
]