data_[Ce3Sc1Ga12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sc  1.3600  1.6000  0.8850
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2911]
_cell_length_b [4.2911]
_cell_length_c [17.1350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ce3ScGa12]
_chemical_formula_sum '[Ce3 Sc1 Ga12]'
_cell_volume [315.5161]
_cell_formula_units_Z [1]
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
[
  Ce  Ce0  2  0.0000  0.0000  0.2427  1
  Ce  Ce1  1  0.0000  0.0000  0.5000  1
  Sc  Sc2  1  0.0000  0.0000  0.0000  1
  Ga  Ga3  4  0.0000  0.5000  0.1161  1
  Ga  Ga4  4  0.0000  0.5000  0.3717  1
  Ga  Ga5  2  0.5000  0.5000  0.2488  1
  Ga  Ga6  1  0.5000  0.5000  0.0000  1
  Ga  Ga7  1  0.5000  0.5000  0.5000  1
]