data_[Ca4Ni12Sb8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1603]
_cell_length_b [4.1979]
_cell_length_c [7.4488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaNi3Sb2]
_chemical_formula_sum '[Ca4 Ni12 Sb8]'
_cell_volume [452.6475]
_cell_formula_units_Z [4]
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  0.1481  0.0000  0.0771  1.0
  Ni  Ni1  4  0.0265  0.0000  0.3770  1.0
  Ni  Ni2  4  0.0870  0.5000  0.6332  1.0
  Ni  Ni3  4  0.1948  0.5000  0.4632  1.0
  Sb  Sb4  4  0.0261  0.5000  0.2150  1.0
  Sb  Sb5  4  0.1879  0.0000  0.6758  1.0
]