data_[Sc12Ga4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.7401]
_cell_length_b [13.4023]
_cell_length_c [6.5103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sc3GaSe6]
_chemical_formula_sum '[Sc12 Ga4 Se24]'
_cell_volume [937.1042]
_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
[
  Sc  Sc0  8  0.1840  0.0966  0.9875  1.0
  Sc  Sc1  4  0.0000  0.4067  0.8827  1.0
  Ga  Ga2  4  0.0000  0.2051  0.5157  1.0
  Se  Se3  8  0.1639  0.4637  0.1827  1.0
  Se  Se4  8  0.1714  0.2745  0.7136  1.0
  Se  Se5  4  0.0000  0.0379  0.6741  1.0
  Se  Se6  4  0.0000  0.2186  0.1453  1.0
]