data_[Ce1Tl2Ge1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Tl  1.6200  1.9000  1.3325
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2820]
_cell_length_b [4.2334]
_cell_length_c [7.9410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CeTl2GeSe4]
_chemical_formula_sum '[Ce1 Tl2 Ge1 Se4]'
_cell_volume [233.5468]
_cell_formula_units_Z [1]
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  1  0.5000  0.0000  0.5000  1
  Tl  Tl1  1  0.0000  0.0000  0.0000  1
  Tl  Tl2  1  0.5000  0.5000  0.0000  1
  Ge  Ge3  1  0.0000  0.5000  0.5000  1
  Se  Se4  2  0.2358  0.0000  0.6993  1
  Se  Se5  2  0.2637  0.5000  0.2970  1
]