data_ZnCu2SnSe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   6.97
_cell_angle_alpha   113.94
_cell_angle_beta   113.94
_cell_angle_gamma   90.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCu2SnSe3S
_chemical_formula_sum   'Zn1 Cu2 Sn1 Se3 S1'
_cell_volume   183.24
_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
  Zn  Zn0  1  0.06  0.0  0.67  1.0
  Cu  Cu1  1  0.0  0.07  0.89  1.0
  Cu  Cu2  1  0.0  0.93  0.89  1.0
  Sn  Sn3  1  0.94  0.0  0.67  1.0
  Se  Se4  1  0.07  0.0  0.16  1.0
  Se  Se5  1  0.01  0.08  0.54  1.0
  Se  Se6  1  0.01  0.92  0.54  1.0
  S  S7  1  0.93  0.0  0.18  1.0

data_ZnCu2SnSe3S
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   6.97
_cell_angle_alpha   113.94
_cell_angle_beta   113.94
_cell_angle_gamma   90.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCu2SnSe3S
_chemical_formula_sum   'Zn1 Cu2 Sn1 Se3 S1'
_cell_volume   183.24
_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
  Zn  Zn0  1  0.06  0.0  0.67  1.0
  Cu  Cu1  1  0.0  0.93  0.89  1.0
  Cu  Cu2  1  0.0  0.07  0.89  1.0
  Sn  Sn3  1  0.94  0.0  0.67  1.0
  Se  Se4  1  0.01  0.92  0.54  1.0
  Se  Se5  1  0.01  0.08  0.54  1.0
  Se  Se6  1  0.07  0.0  0.16  1.0
  S  S7  1  0.93  0.0  0.18  1.0

Zn Cu Cu Sn Se Se Se S