data_CdNiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   131.6
_cell_angle_beta   131.6
_cell_angle_gamma   70.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNiAs2
_chemical_formula_sum   'Cd1 Ni1 As2'
_cell_volume   70.48
_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  Cd2  1  0.0  0.0  0.11  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.07  0.0  0.06  1.0
  As  As1  1  0.0  0.07  0.06  1.0

data_CdNiAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   125.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdNiAs2
_chemical_formula_sum   'Cd2 Ni2 As4'
_cell_volume   140.97
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.11  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  As  As2  4  0.47  0.47  0.99  1.0

Cd Ni As As
Cd Ni As As 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 