data_[Cs20Ga12Se28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.5389]
_cell_length_b [13.2181]
_cell_length_c [9.8287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1328]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs5Ga3Se7]
_chemical_formula_sum '[Cs20 Ga12 Se28]'
_cell_volume [2288.8857]
_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
[
  Cs  Cs0  8  0.2312  0.2071  0.7813  1
  Cs  Cs1  4  0.0000  0.1534  0.0000  1
  Cs  Cs2  4  0.0000  0.2876  0.5000  1
  Cs  Cs3  4  0.0745  0.5000  0.1934  1
  Ga  Ga4  4  0.0715  0.0000  0.4422  1
  Ga  Ga5  4  0.1532  0.5000  0.8353  1
  Ga  Ga6  4  0.2135  0.0000  0.3178  1
  Se  Se7  8  0.0980  0.3492  0.8955  1
  Se  Se8  8  0.1437  0.1408  0.3863  1
  Se  Se9  4  0.0648  0.0000  0.6874  1
  Se  Se10  4  0.1493  0.5000  0.5756  1
  Se  Se11  4  0.2043  0.0000  0.0665  1
]