data_[Ca1Ga4Ni6]
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 [P-6m2]
_cell_length_a [6.8697]
_cell_length_b [6.8697]
_cell_length_c [3.7897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ca(Ga2Ni3)2]
_chemical_formula_sum '[Ca1 Ga4 Ni6]'
_cell_volume [154.8836]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Ga  Ga1  3  0.1983  0.3967  0.5000  1.0
  Ga  Ga2  1  0.6667  0.3333  0.0000  1.0
  Ni  Ni3  3  0.0679  0.5340  0.0000  1.0
  Ni  Ni4  3  0.4140  0.2070  0.5000  1.0
]