data_[Cd4Ga4As4]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1080]
_cell_length_b [3.9200]
_cell_length_c [6.0581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdGaAs]
_chemical_formula_sum '[Cd4 Ga4 As4]'
_cell_volume [301.5252]
_cell_formula_units_Z [4]
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  4  0.0883  0.5000  0.3239  1
  Ga  Ga1  4  0.1573  0.0000  0.0572  1
  As  As2  4  0.1331  0.5000  0.7869  1
]