data_[Zr1In3Cu8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.9938]
_cell_length_b [4.9938]
_cell_length_c [8.3604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZrIn3Cu8]
_chemical_formula_sum '[Zr1 In3 Cu8]'
_cell_volume [180.5602]
_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  1  0.0000  0.0000  0.4333  1.0
  In  In1  1  0.0000  0.0000  0.0691  1.0
  In  In2  1  0.6667  0.3333  0.5613  1.0
  In  In3  1  0.6667  0.3333  0.9371  1.0
  Cu  Cu4  3  0.1641  0.8359  0.7487  1.0
  Cu  Cu5  3  0.5005  0.0009  0.2513  1.0
  Cu  Cu6  1  0.3333  0.6667  0.5025  1.0
  Cu  Cu7  1  0.3333  0.6667  0.9965  1.0
]