data_[Ce1Sc1Ga6]
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 [P-6m2]
_cell_length_a [6.2163]
_cell_length_b [6.2163]
_cell_length_c [4.5844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [CeScGa6]
_chemical_formula_sum '[Ce1 Sc1 Ga6]'
_cell_volume [153.4194]
_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  1  0.0000  0.0000  0.0000  1.0
  Sc  Sc1  1  0.3333  0.6667  0.5000  1.0
  Ga  Ga2  3  0.3738  0.1869  0.5000  1.0
  Ga  Ga3  3  0.5109  0.0218  0.0000  1.0
]