data_[Ca10Ac2Ga12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.2750]
_cell_length_b [7.4443]
_cell_length_c [15.8145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca5AcGa6]
_chemical_formula_sum '[Ca10 Ac2 Ga12]'
_cell_volume [621.0189]
_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  0.0000  0.0000  0.3296  1
  Ca  Ca1  4  0.0000  0.5000  0.3342  1
  Ca  Ca2  2  0.0000  0.5000  0.0000  1
  Ac  Ac3  2  0.0000  0.0000  0.0000  1
  Ga  Ga4  8  0.0000  0.2657  0.8306  1
  Ga  Ga5  4  0.0000  0.2284  0.5000  1
]