data_[Cd1Ni5As1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7467]
_cell_length_b [3.7467]
_cell_length_c [6.5578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CdNi5As]
_chemical_formula_sum '[Cd1 Ni5 As1]'
_cell_volume [92.0566]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.0000  1.0
  Ni  Ni1  4  0.0000  0.5000  0.2886  1.0
  Ni  Ni2  1  0.0000  0.0000  0.0000  1.0
  As  As3  1  0.0000  0.0000  0.5000  1.0
]