data_[Ca6In4Ga8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.6868]
_cell_length_b [4.6868]
_cell_length_c [22.4717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ca3(InGa2)2]
_chemical_formula_sum '[Ca6 In4 Ga8]'
_cell_volume [427.4769]
_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  1  0.3333  0.6667  0.0829  1.0
  Ca  Ca1  1  0.3333  0.6667  0.2522  1.0
  Ca  Ca2  1  0.3333  0.6667  0.4124  1.0
  Ca  Ca3  1  0.3333  0.6667  0.5816  1.0
  Ca  Ca4  1  0.3333  0.6667  0.7422  1.0
  Ca  Ca5  1  0.3333  0.6667  0.9223  1.0
  In  In6  1  0.0000  0.0000  0.1561  1.0
  In  In7  1  0.0000  0.0000  0.4856  1.0
  In  In8  1  0.0000  0.0000  0.8134  1.0
  In  In9  1  0.6667  0.3333  0.8510  1.0
  Ga  Ga10  1  0.0000  0.0000  0.0173  1.0
  Ga  Ga11  1  0.0000  0.0000  0.3468  1.0
  Ga  Ga12  1  0.0000  0.0000  0.6757  1.0
  Ga  Ga13  1  0.6667  0.3333  0.1883  1.0
  Ga  Ga14  1  0.6667  0.3333  0.3180  1.0
  Ga  Ga15  1  0.6667  0.3333  0.5179  1.0
  Ga  Ga16  1  0.6667  0.3333  0.6475  1.0
  Ga  Ga17  1  0.6667  0.3333  0.9889  1.0
]