data_[Ca4Zn6Ni4]
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 [C2/m]
_cell_length_a [10.1354]
_cell_length_b [4.0231]
_cell_length_c [7.0036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Zn3Ni2]
_chemical_formula_sum '[Ca4 Zn6 Ni4]'
_cell_volume [254.4587]
_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  4  0.1387  0.0000  0.7695  1.0
  Zn  Zn1  4  0.1531  0.5000  0.4343  1.0
  Zn  Zn2  2  0.0000  0.5000  0.0000  1.0
  Ni  Ni3  4  0.1259  0.0000  0.1963  1.0
]