data_[Ca8Er4Ga4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  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 [4.0012]
_cell_length_b [18.3347]
_cell_length_c [12.4858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2ErGaSe5]
_chemical_formula_sum '[Ca8 Er4 Ga4 Se20]'
_cell_volume [915.9644]
_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  0.1173  0.6780  1.0
  Ca  Ca1  4  0.0000  0.1232  0.3228  1.0
  Er  Er2  4  0.0000  0.2071  0.0254  1.0
  Ga  Ga3  4  0.0000  0.4428  0.4340  1.0
  Se  Se4  4  0.0000  0.0448  0.0489  1.0
  Se  Se5  4  0.0000  0.2926  0.6810  1.0
  Se  Se6  4  0.0000  0.3160  0.3625  1.0
  Se  Se7  4  0.0000  0.3575  0.0047  1.0
  Se  Se8  4  0.0000  0.4968  0.7666  1.0
]