data_[Ce2As2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8060]
_cell_length_b [4.1121]
_cell_length_c [8.2850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CeAsSe3]
_chemical_formula_sum '[Ce2 As2 Se6]'
_cell_volume [265.9240]
_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  2  0.3809  0.7500  0.2089  1
  As  As1  2  0.1687  0.2500  0.6376  1
  Se  Se2  2  0.1152  0.2500  0.3394  1
  Se  Se3  2  0.2983  0.2500  0.9732  1
  Se  Se4  2  0.3774  0.7500  0.5936  1
]