data_[Ca4Ni4Sn6]
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 [10.9326]
_cell_length_b [4.1994]
_cell_length_c [7.4247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Ni2Sn3]
_chemical_formula_sum '[Ca4 Ni4 Sn6]'
_cell_volume [302.9519]
_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  0.1463  0.0000  0.7898  1.0
  Ni  Ni1  4  0.1306  0.0000  0.2214  1.0
  Sn  Sn2  4  0.1304  0.5000  0.4554  1.0
  Sn  Sn3  2  0.0000  0.5000  0.0000  1.0
]