data_[Ca4Ni12Sn8]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9563]
_cell_length_b [4.3398]
_cell_length_c [7.4569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaNi3Sn2]
_chemical_formula_sum '[Ca4 Ni12 Sn8]'
_cell_volume [463.7970]
_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  0.1511  0.0000  0.2001  1.0
  Ni  Ni1  4  0.0123  0.0000  0.3558  1.0
  Ni  Ni2  4  0.0893  0.5000  0.5486  1.0
  Ni  Ni3  4  0.2002  0.5000  0.9378  1.0
  Sn  Sn4  4  0.0237  0.5000  0.8307  1.0
  Sn  Sn5  4  0.1694  0.0000  0.7088  1.0
]