data_Cd3FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   11.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3FeS4
_chemical_formula_sum   'Cd3 Fe1 S4'
_cell_volume   195.38
_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  0.05  0.05  0.9  1.0
  Cd  Cd1  1  0.0  0.0  0.82  1.0
  Cd  Cd2  1  0.05  0.05  0.74  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  S  S4  1  0.05  0.0  0.28  1.0
  S  S5  1  0.0  0.05  0.18  1.0
  S  S6  1  0.05  0.0  0.46  1.0
  S  S7  1  0.0  0.05  0.36  1.0

data_Cd3FeS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   11.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3FeS4
_chemical_formula_sum   'Cd3 Fe1 S4'
_cell_volume   195.38
_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  0.0  0.82  1.0
  Cd  Cd1  1  0.05  0.05  0.74  1.0
  Cd  Cd2  1  0.05  0.05  0.9  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  S  S4  1  0.0  0.05  0.18  1.0
  S  S5  1  0.0  0.05  0.36  1.0
  S  S6  1  0.05  0.0  0.28  1.0
  S  S7  1  0.05  0.0  0.46  1.0

Cd Cd Cd Fe S S S S