data_[Ca8Ga12Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3146]
_cell_length_b [7.1430]
_cell_length_c [8.0003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0275]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2Ga3Ni]
_chemical_formula_sum '[Ca8 Ga12 Ni4]'
_cell_volume [524.1628]
_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  8  0.1643  0.3427  0.6549  1
  Ga  Ga1  8  0.1230  0.1304  0.0082  1
  Ga  Ga2  4  0.0000  0.3260  0.2500  1
  Ni  Ni3  4  0.0000  0.0019  0.2500  1
]