data_[Ca3Ni27Sn6]
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 [R-3m]
_cell_length_a [4.9549]
_cell_length_b [4.9549]
_cell_length_c [23.5545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaNi9Sn2]
_chemical_formula_sum '[Ca3 Ni27 Sn6]'
_cell_volume [500.8041]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Ni  Ni1  18  0.0040  0.5020  0.9153  1
  Ni  Ni2  6  0.0000  0.0000  0.3337  1
  Ni  Ni3  3  -0.0000  -0.0000  0.5000  1
  Sn  Sn4  6  0.0000  0.0000  0.1373  1
]