data_[Ce6Er8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Er  1.2400  1.7500  1.0300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6098]
_cell_length_b [11.6248]
_cell_length_c [8.1796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3(ErSe2)4]
_chemical_formula_sum '[Ce6 Er8 Se16]'
_cell_volume [784.8538]
_cell_formula_units_Z [2]
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
[
  Ce  Ce0  4  0.2500  0.2500  0.5000  1
  Ce  Ce1  2  0.0000  0.5000  0.5000  1
  Er  Er2  4  0.2500  0.2500  0.0000  1
  Er  Er3  2  0.0000  0.0000  0.0000  1
  Er  Er4  2  0.0000  0.0000  0.5000  1
  Se  Se5  4  0.0000  0.2450  0.5000  1
  Se  Se6  4  0.0000  0.2487  0.0000  1
  Se  Se7  4  0.2428  0.0000  0.4959  1
  Se  Se8  4  0.2451  0.0000  0.9906  1
]