data_[Ca8Sc4Ga4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [3.9448]
_cell_length_b [17.9095]
_cell_length_c [12.4884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2ScGaSe5]
_chemical_formula_sum '[Ca8 Sc4 Ga4 Se20]'
_cell_volume [882.3005]
_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
[
  Ca  Ca0  4  0.0000  0.1178  0.6770  1.0
  Ca  Ca1  4  0.0000  0.1277  0.3199  1.0
  Sc  Sc2  4  0.0000  0.2096  0.0260  1.0
  Ga  Ga3  4  0.0000  0.4403  0.4354  1.0
  Se  Se4  4  0.0000  0.0491  0.0512  1.0
  Se  Se5  4  0.0000  0.2895  0.6727  1.0
  Se  Se6  4  0.0000  0.3098  0.3705  1.0
  Se  Se7  4  0.0000  0.3562  0.0030  1.0
  Se  Se8  4  0.0000  0.4978  0.7682  1.0
]