data_ZrCdFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   3.99
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   100.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCdFe2
_chemical_formula_sum   'Zr1 Cd1 Fe2'
_cell_volume   65.48
_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
  Zr  Zr3  1  0.24  0.0  0.62  1.0
  Cd  Cd0  1  0.79  1.0  0.46  1.0
  Fe  Fe1  1  0.22  0.0  0.15  1.0
  Fe  Fe2  1  0.91  1.0  0.3  1.0

data_ZrCdFe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.88
_cell_length_b   3.99
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   100.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrCdFe2
_chemical_formula_sum   'Zr1 Cd1 Fe2'
_cell_volume   65.48
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Zr  Zr0  1  0.24  0.0  0.62  1.0
  Cd  Cd1  1  0.79  0.0  0.46  1.0
  Fe  Fe2  1  0.22  0.0  0.15  1.0
  Fe  Fe3  1  0.91  0.0  0.3  1.0

Zr Cd Fe Fe