data_[Cd6As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [20.3764]
_cell_length_b [5.9892]
_cell_length_c [20.3764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Cd3As2]
_chemical_formula_sum '[Cd6 As4]'
_cell_volume [2153.5372]
_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
[
  Cd  Cd0  2  0.4032  0.2554  0.4048  1
  Cd  Cd1  2  0.6573  0.2473  0.6361  1
  Cd  Cd2  1  0.3510  0.0000  0.2111  1
  Cd  Cd3  1  0.7018  0.5000  0.7986  1
  As  As4  2  0.4951  0.2966  0.5605  1
  As  As5  1  0.2966  0.0000  0.3080  1
  As  As6  1  0.5392  0.5000  0.4796  1
]