data_ZnCu2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   6.7
_cell_angle_alpha   131.95
_cell_angle_beta   131.95
_cell_angle_gamma   70.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCu2SnS4
_chemical_formula_sum   'Zn1 Cu2 Sn1 S4'
_cell_volume   162.73
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.73  0.74  1.0
  Cu  Cu2  1  0.73  0.0  0.74  1.0
  Sn  Sn3  1  0.0  0.0  0.47  1.0
  S  S4  1  0.59  0.41  0.94  1.0
  S  S5  1  0.41  0.59  0.94  1.0
  S  S6  1  0.32  0.32  0.54  1.0
  S  S7  1  0.41  0.41  0.01  1.0

data_ZnCu2SnS4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   6.7
_cell_angle_alpha   90.0
_cell_angle_beta   125.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnCu2SnS4
_chemical_formula_sum   'Zn2 Cu4 Sn2 S8'
_cell_volume   325.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cu  Cu1  4  0.14  0.14  0.01  1.0
  Sn  Sn2  2  0.0  0.0  0.47  1.0
  S  S3  4  -0.0  0.41  0.94  1.0
  S  S4  2  0.09  0.5  0.2  1.0
  S  S5  2  0.18  0.5  0.9  1.0

Zn Cu Cu Sn S S S S