data_[Ca6Si8Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6282]
_cell_length_b [4.0880]
_cell_length_c [8.0024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(Si2Ni)2]
_chemical_formula_sum '[Ca6 Si8 Ni4]'
_cell_volume [334.7235]
_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  0.1092  0.5000  0.6904  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Si  Si2  4  0.1205  0.0000  0.4160  1.0
  Si  Si3  4  0.2240  0.5000  0.0760  1.0
  Ni  Ni4  4  0.1869  0.5000  0.3461  1.0
]