data_[Cd3Ga12As12Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Ga  1.8100  1.3000  0.7600
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.1129]
_cell_length_b [4.1129]
_cell_length_c [50.9425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CdGa4As4Se]
_chemical_formula_sum '[Cd3 Ga12 As12 Se3]'
_cell_volume [746.2842]
_cell_formula_units_Z [3]
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
[
  Cd  Cd0  3  0.0000  0.0000  0.9978  1.0
  Ga  Ga1  3  0.0000  0.0000  0.1993  1.0
  Ga  Ga2  3  0.0000  0.0000  0.4030  1.0
  Ga  Ga3  3  0.0000  0.0000  0.5976  1.0
  Ga  Ga4  3  0.0000  0.0000  0.8009  1.0
  As  As5  3  0.0000  0.0000  0.1501  1.0
  As  As6  3  0.0000  0.0000  0.5484  1.0
  As  As7  3  0.0000  0.0000  0.7517  1.0
  As  As8  3  0.0000  0.0000  0.9465  1.0
  Se  Se9  3  0.0000  0.0000  0.3547  1.0
]