data_[Ca10Ga8]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0056]
_cell_length_b [4.6492]
_cell_length_c [10.6073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5Ga4]
_chemical_formula_sum '[Ca10 Ga8]'
_cell_volume [499.8894]
_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  4  0.1069  0.0000  0.3976  1
  Ca  Ca1  4  0.2445  0.0000  0.8258  1
  Ca  Ca2  2  0.0000  0.0000  0.0000  1
  Ga  Ga3  4  0.0509  0.5000  0.8299  1
  Ga  Ga4  4  0.1058  0.5000  0.6148  1
]