data_[Ca4Ga4O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5619]
_cell_length_b [7.6229]
_cell_length_c [5.3047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaGaO3]
_chemical_formula_sum '[Ca4 Ga4 O12]'
_cell_volume [224.9076]
_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  0.0511  0.2500  0.5147  1
  Ga  Ga1  4  0.0000  0.0000  0.0000  1
  O  O2  8  0.2115  0.5408  0.2949  1
  O  O3  4  0.0264  0.7500  0.9216  1
]