data_CdFe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   140.67
_cell_angle_beta   124.69
_cell_angle_gamma   69.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFe2As
_chemical_formula_sum   'Cd1 Fe2 As1'
_cell_volume   62.3
_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  0.0  0.0  0.06  1.0
  Fe  Fe2  1  0.67  0.0  0.82  1.0
  Fe  Fe3  1  0.0  0.3  0.24  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_CdFe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.6
_cell_length_c   4.96
_cell_angle_alpha   117.65
_cell_angle_beta   109.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFe2As
_chemical_formula_sum   'Cd1 Fe2 As1'
_cell_volume   62.3
_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  0.0  0.06  0.06  1.0
  Fe  Fe1  1  0.0  0.82  0.15  1.0
  Fe  Fe2  1  0.7  0.94  0.94  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Cd Fe Fe As
Cd Fe Fe As 0 3 o o o 0 1 - o - 0 2 o o o 1 3 + o + 1 2 + o + 2 3 o o o 