data_[Ce2Tm6Sc4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Tm  1.2500  1.7500  1.0950
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5268]
_cell_length_b [3.9872]
_cell_length_c [8.0532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3821]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeTm3(ScSe3)2]
_chemical_formula_sum '[Ce2 Tm6 Sc4 Se12]'
_cell_volume [547.5033]
_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  0.5000  0.0000  1.0
  Tm  Tm1  4  0.1620  0.0000  0.8316  1.0
  Tm  Tm2  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc3  4  0.1623  0.0000  0.3229  1.0
  Se  Se4  4  0.0031  0.0000  0.2633  1.0
  Se  Se5  4  0.1707  0.5000  0.5768  1.0
  Se  Se6  4  0.1730  0.5000  0.0907  1.0
]