data_CdInGaS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   29.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdInGaS4
_chemical_formula_sum   'Cd1 In1 Ga1 S4'
_cell_volume   386.83
_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  0.49  1.0
  In  In1  1  0.67  0.33  0.62  1.0
  Ga  Ga2  1  0.33  0.67  0.37  1.0
  S  S3  1  0.67  0.33  0.54  1.0
  S  S4  1  0.33  0.67  0.44  1.0
  S  S5  1  0.67  0.33  0.34  1.0
  S  S6  1  0.33  0.67  0.66  1.0

Cd In Ga S S S S 0 4 - - o 0 4 o - o 0 4 o o o 0 3 - o o 0 3 - - o 0 3 o o o 1 6 o o o 1 6 o - o 1 6 + o o 1 3 o o o 2 5 - o o 2 5 o o o 2 5 o + o 2 4 o o o 
data_CdInGaS4
_symmetry_space_group_name_H-M   P3m1
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   29.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   156
_chemical_formula_structural   CdInGaS4
_chemical_formula_sum   'Cd1 In1 Ga1 S4'
_cell_volume   386.83
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, 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  0.49  1.0
  In  In1  1  0.67  0.33  0.62  1.0
  Ga  Ga2  1  0.33  0.67  0.37  1.0
  S  S3  1  0.33  0.67  0.44  1.0
  S  S4  1  0.33  0.67  0.66  1.0
  S  S5  1  0.67  0.33  0.34  1.0
  S  S6  1  0.67  0.33  0.54  1.0
