data_CdNiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.33
_cell_length_c   2.95
_cell_angle_alpha   76.96
_cell_angle_beta   76.14
_cell_angle_gamma   26.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNiAs
_chemical_formula_sum   'Cd1 Ni1 As1'
_cell_volume   52.05
_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
  Cd  Cd1  1  0.05  0.12  0.72  1.0
  Ni  Ni2  1  0.05  0.12  0.79  1.0
  As  As0  1  0.05  0.12  0.47  1.0

data_CdNiAs
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   2.95
_cell_length_b   11.97
_cell_length_c   2.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   CdNiAs
_chemical_formula_sum   'Cd2 Ni2 As2'
_cell_volume   104.15
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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  0.0  0.0  0.16  1.0
  Ni  Ni1  2  0.0  0.0  0.1  1.0
  As  As2  2  0.0  0.0  0.41  1.0

Cd Ni As
Cd Ni As 0 1 o o o 0 2 o o o 