data_[Ce2In4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [20.9152]
_cell_length_b [5.7304]
_cell_length_c [7.3991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CeIn2Se3]
_chemical_formula_sum '[Ce2 In4 Se6]'
_cell_volume [886.7954]
_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  0.5000  0.1328  0.9211  1
  In  In1  4  0.3586  0.3468  0.5187  1
  Se  Se2  4  0.4016  0.0814  0.1995  1
  Se  Se3  2  0.5000  0.3863  0.5676  1
]