data_[Ca24Ga12F4]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.7073]
_cell_length_b [14.4314]
_cell_length_c [6.5827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca6Ga3F]
_chemical_formula_sum '[Ca24 Ga12 F4]'
_cell_volume [1112.1615]
_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  8  0.1595  0.2939  0.7148  1.0
  Ca  Ca1  8  0.2242  0.4656  0.1942  1.0
  Ca  Ca2  4  0.0000  0.0791  0.4687  1.0
  Ca  Ca3  4  0.0000  0.3042  0.2102  1.0
  Ga  Ga4  8  0.1137  0.1227  0.0195  1.0
  Ga  Ga5  4  0.0000  0.4751  0.9158  1.0
  F  F6  4  0.0000  0.2441  0.5338  1.0
]