data_[Ca6Fe4Ni8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2823]
_cell_length_b [4.0352]
_cell_length_c [8.0681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3263]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(FeNi2)2]
_chemical_formula_sum '[Ca6 Fe4 Ni8]'
_cell_volume [325.7433]
_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  0.1268  0.5000  0.3750  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  4  0.1754  0.5000  0.7803  1.0
  Ni  Ni3  4  0.0841  0.0000  0.6338  1.0
  Ni  Ni4  4  0.2445  0.5000  0.0829  1.0
]