data_[Zr12Zn3In1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Zn  1.6500  1.3500  0.8800
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3909]
_cell_length_b [4.3909]
_cell_length_c [17.5363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Zr12Zn3In]
_chemical_formula_sum '[Zr12 Zn3 In1]'
_cell_volume [338.1061]
_cell_formula_units_Z [1]
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
[
  Zr  Zr0  4  0.0000  0.5000  0.1300  1
  Zr  Zr1  4  0.0000  0.5000  0.3765  1
  Zr  Zr2  2  0.5000  0.5000  0.2536  1
  Zr  Zr3  1  0.5000  0.5000  0.0000  1
  Zr  Zr4  1  0.5000  0.5000  0.5000  1
  Zn  Zn5  2  0.0000  0.0000  0.2535  1
  Zn  Zn6  1  0.0000  0.0000  0.5000  1
  In  In7  1  0.0000  0.0000  0.0000  1
]