data_[La3Zr6Zn3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Zr  1.3300  1.5500  0.8600
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.7569]
_cell_length_b [4.7569]
_cell_length_c [15.9600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LaZr2Zn]
_chemical_formula_sum '[La3 Zr6 Zn3]'
_cell_volume [312.7673]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.4930  1
  Zr  Zr1  3  0.0000  0.0000  0.0364  1
  Zr  Zr2  3  0.0000  0.0000  0.2799  1
  Zn  Zn3  3  0.0000  0.0000  0.6908  1
]