data_[Ca4Zn2Ni2]
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 [P2_1/m]
_cell_length_a [5.8487]
_cell_length_b [4.1186]
_cell_length_c [8.3436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2ZnNi]
_chemical_formula_sum '[Ca4 Zn2 Ni2]'
_cell_volume [190.0232]
_cell_formula_units_Z [2]
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  0.1997  0.2500  0.4222  1.0
  Ca  Ca1  2  0.2748  0.7500  0.0652  1.0
  Zn  Zn2  2  0.3466  0.7500  0.7208  1.0
  Ni  Ni3  2  0.1709  0.2500  0.7777  1.0
]