data_NbCd2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.57
_cell_angle_alpha   95.88
_cell_angle_beta   95.88
_cell_angle_gamma   32.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCd2As
_chemical_formula_sum   'Nb1 Cd2 As1'
_cell_volume   79.05
_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
  Nb  Nb3  1  0.68  0.0  0.58  1.0
  Cd  Cd1  1  0.18  0.0  0.4  1.0
  Cd  Cd2  1  0.93  0.0  0.19  1.0
  As  As0  1  0.36  0.0  0.68  1.0

data_NbCd2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.14
_cell_length_c   5.57
_cell_angle_alpha   95.88
_cell_angle_beta   90.0
_cell_angle_gamma   106.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCd2As
_chemical_formula_sum   'Nb1 Cd2 As1'
_cell_volume   79.05
_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
  Nb  Nb0  1  0.0  0.32  0.42  1.0
  Cd  Cd1  1  0.0  0.07  0.81  1.0
  Cd  Cd2  1  0.0  0.82  0.6  1.0
  As  As3  1  0.0  0.64  0.32  1.0

Nb Cd Cd As
Nb Cd Cd As 0 3 o o o 1 2 - o o 1 3 o o o 