data_[La4Yb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Yb  1.1000  1.7500  1.0840
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1372]
_cell_length_b [13.4261]
_cell_length_c [10.0080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LaYbSe3]
_chemical_formula_sum '[La4 Yb4 Se12]'
_cell_volume [555.9019]
_cell_formula_units_Z [4]
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
[
  Yb  Yb0  4  0.0000  0.0000  0.0000  1
  La  La1  4  0.0000  0.2518  0.2500  1
  Se  Se2  8  0.0000  0.3546  0.5654  1
  Se  Se3  4  0.0000  0.0900  0.7500  1
]