data_[Ca3Ga1Ni9Ge2]
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
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9981]
_cell_length_b [5.9981]
_cell_length_c [8.5277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca3GaNi9Ge2]
_chemical_formula_sum '[Ca3 Ga1 Ni9 Ge2]'
_cell_volume [265.6969]
_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  2  0.3333  0.6667  0.6718  1
  Ca  Ca1  1  0.0000  0.0000  0.0000  1
  Ga  Ga2  1  0.0000  0.0000  0.5000  1
  Ni  Ni3  6  0.1329  0.2658  0.2754  1
  Ni  Ni4  3  0.0000  0.5000  0.0000  1
  Ge  Ge5  2  0.3333  0.6667  0.1820  1
]