data_[La4Ge4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0726]
_cell_length_b [8.0204]
_cell_length_c [11.7260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7065]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaGeSe3]
_chemical_formula_sum '[La4 Ge4 Se12]'
_cell_volume [546.8101]
_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
[
  La  La0  4  0.2843  0.1249  0.7479  1.0
  Ge  Ge1  4  0.3520  0.6010  0.9298  1.0
  Se  Se2  4  0.0735  0.0264  0.2162  1.0
  Se  Se3  4  0.2082  0.6911  0.0595  1.0
  Se  Se4  4  0.4185  0.1782  0.0664  1.0
]