data_[Ce2Ge4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [4.1674]
_cell_length_b [5.7151]
_cell_length_c [8.7096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CeGe2Se]
_chemical_formula_sum '[Ce2 Ge4 Se2]'
_cell_volume [207.4347]
_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  0.0000  0.3161  0.8477  1
  Ge  Ge1  2  0.0000  0.3092  0.4573  1
  Ge  Ge2  2  0.0000  0.8605  0.0918  1
  Se  Se3  2  0.0000  0.7138  0.6032  1
]