data_[Ca12Zn8Ni4]
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 [Pnma]
_cell_length_a [11.9764]
_cell_length_b [4.1534]
_cell_length_c [12.2775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3Zn2Ni]
_chemical_formula_sum '[Ca12 Zn8 Ni4]'
_cell_volume [610.7212]
_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
[
  Ca  Ca0  4  0.0542  0.2500  0.6266  1
  Ca  Ca1  4  0.1159  0.7500  0.0506  1
  Ca  Ca2  4  0.2189  0.2500  0.2912  1
  Zn  Zn3  4  0.0266  0.7500  0.8149  1
  Zn  Zn4  4  0.2024  0.7500  0.4844  1
  Ni  Ni5  4  0.1243  0.2500  0.8688  1
]