data_[Ca3Zn6Ni9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [9.0719]
_cell_length_b [9.0719]
_cell_length_c [3.9399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [CaZn2Ni3]
_chemical_formula_sum '[Ca3 Zn6 Ni9]'
_cell_volume [280.8071]
_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
[
  Ca  Ca0  2  0.3333  0.6667  0.0000  1.0
  Ca  Ca1  1  0.0000  0.0000  0.5000  1.0
  Zn  Zn2  6  0.1847  0.8153  0.5000  1.0
  Ni  Ni3  6  0.0000  0.3244  0.0000  1.0
  Ni  Ni4  3  0.0000  0.5000  0.5000  1.0
]