data_[Ca4Si4Ni6]
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 [10.6791]
_cell_length_b [3.7585]
_cell_length_c [6.7411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Si2Ni3]
_chemical_formula_sum '[Ca4 Si4 Ni6]'
_cell_volume [238.2115]
_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  0.1333  0.0000  0.7567  1.0
  Si  Si1  4  0.1354  0.0000  0.2211  1.0
  Ni  Ni2  4  0.1582  0.5000  0.4239  1.0
  Ni  Ni3  2  0.0000  0.5000  0.0000  1.0
]