data_[Ca8Y4Ga4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  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 [4.0129]
_cell_length_b [18.4399]
_cell_length_c [12.4825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2YGaSe5]
_chemical_formula_sum '[Ca8 Y4 Ga4 Se20]'
_cell_volume [923.6766]
_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  0.1166  0.6781  1.0
  Ca  Ca1  4  0.0000  0.1222  0.3233  1.0
  Y  Y2  4  0.0000  0.2070  0.0255  1.0
  Ga  Ga3  4  0.0000  0.4432  0.4336  1.0
  Se  Se4  4  0.0000  0.0440  0.0482  1.0
  Se  Se5  4  0.0000  0.2931  0.6831  1.0
  Se  Se6  4  0.0000  0.3174  0.3608  1.0
  Se  Se7  4  0.0000  0.3581  0.0050  1.0
  Se  Se8  4  0.0000  0.4965  0.7663  1.0
]