data_[Ce12Sb10Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7977]
_cell_length_b [13.5021]
_cell_length_c [7.7849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce6Sb5Se]
_chemical_formula_sum '[Ce12 Sb10 Se2]'
_cell_volume [772.3618]
_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  8  0.2443  0.1629  0.2448  1.0
  Ce  Ce1  4  0.2428  0.0000  0.7516  1.0
  Sb  Sb2  4  0.0000  0.1703  0.5000  1.0
  Sb  Sb3  4  0.0000  0.3340  0.0000  1.0
  Sb  Sb4  2  0.0000  0.5000  0.5000  1.0
  Se  Se5  2  0.0000  0.0000  0.0000  1.0
]