data_[Ca8Ga4Sb4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0249]
_cell_length_b [18.2341]
_cell_length_c [12.6253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2GaSbSe5]
_chemical_formula_sum '[Ca8 Ga4 Sb4 Se20]'
_cell_volume [926.5797]
_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  0.1118  0.6800  1.0
  Ca  Ca1  4  0.0000  0.1237  0.3243  1.0
  Ga  Ga2  4  0.0000  0.4439  0.4314  1.0
  Sb  Sb3  4  0.0000  0.2088  0.0290  1.0
  Se  Se4  4  0.0000  0.0375  0.0431  1.0
  Se  Se5  4  0.0000  0.2823  0.6853  1.0
  Se  Se6  4  0.0000  0.3177  0.3602  1.0
  Se  Se7  4  0.0000  0.3563  0.0046  1.0
  Se  Se8  4  0.0000  0.4928  0.7660  1.0
]