data_[Sc6Ga2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ga  1.8100  1.3000  0.7600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2044]
_cell_length_b [6.0399]
_cell_length_c [5.8739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc3GaN]
_chemical_formula_sum '[Sc6 Ga2 N2]'
_cell_volume [183.9491]
_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
[
  Sc  Sc0  4  0.2529  0.0011  0.8586  1
  Sc  Sc1  2  0.2805  0.2500  0.3699  1
  Ga  Ga2  2  0.2062  0.7500  0.3607  1
  N  N3  2  0.4575  0.2500  0.0696  1
]