data_[La8Mg4Zn4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mg  1.3100  1.5000  0.8600
  Zn  1.6500  1.3500  0.8800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1321]
_cell_length_b [17.6759]
_cell_length_c [12.1588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La2MgZnSe5]
_chemical_formula_sum '[La8 Mg4 Zn4 Se20]'
_cell_volume [888.0546]
_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  0.0000  0.1148  0.6887  1.0
  La  La1  4  0.0000  0.1318  0.3049  1.0
  Mg  Mg2  4  0.0000  0.2038  0.0136  1.0
  Zn  Zn3  4  0.0000  0.4422  0.4557  1.0
  Se  Se4  4  0.0000  0.0483  0.0621  1.0
  Se  Se5  4  0.0000  0.2879  0.6648  1.0
  Se  Se6  4  0.0000  0.3113  0.3569  1.0
  Se  Se7  4  0.0000  0.3549  0.0013  1.0
  Se  Se8  4  0.0000  0.4968  0.7761  1.0
]