data_[Ca4Ga4Ru4]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5028]
_cell_length_b [6.1138]
_cell_length_c [5.5608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaGaRu]
_chemical_formula_sum '[Ca4 Ga4 Ru4]'
_cell_volume [250.7676]
_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  4  0.1883  0.0658  0.8023  1
  Ga  Ga1  4  0.2529  0.5827  0.8128  1
  Ru  Ru2  4  0.4935  0.6859  0.1685  1
]