data_[Sc4Ga2As6]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.4396]
_cell_length_b [7.1406]
_cell_length_c [18.3808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sc2GaAs3]
_chemical_formula_sum '[Sc4 Ga2 As6]'
_cell_volume [976.4479]
_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  0.2664  0.2459  0.4682  1
  Ga  Ga1  2  0.0433  0.5000  0.5608  1
  As  As2  2  0.0130  0.0000  0.4921  1
  As  As3  2  0.0207  0.5000  0.4133  1
  As  As4  2  0.2239  0.0000  0.5972  1
]