data_Ba2YCu3S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.72
_cell_length_c   13.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YCu3S7
_chemical_formula_sum   'Ba2 Y1 Cu3 S7'
_cell_volume   290.51
_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
  Ba  Ba0  1  0.22  0.0  0.24  1.0
  Ba  Ba1  1  0.22  0.0  0.6  1.0
  Y  Y2  1  0.22  0.0  0.92  1.0
  Cu  Cu3  1  0.0  0.36  0.0  1.0
  Cu  Cu4  1  0.0  0.36  0.15  1.0
  Cu  Cu5  1  0.0  0.36  0.7  1.0
  S  S6  1  0.22  0.36  0.6  1.0
  S  S7  1  0.22  0.36  0.25  1.0
  S  S8  1  0.0  0.36  0.63  1.0
  S  S9  1  0.0  0.36  0.21  1.0
  S  S10  1  0.0  0.0  0.0  1.0
  S  S11  1  0.0  0.0  0.71  1.0
  S  S12  1  0.0  0.0  0.13  1.0

data_Ba2YCu3S7
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   4.72
_cell_length_c   13.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YCu3S7
_chemical_formula_sum   'Ba2 Y1 Cu3 S7'
_cell_volume   290.51
_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
  Ba  Ba0  1  0.22  0.0  0.24  1.0
  Ba  Ba1  1  0.22  0.0  0.6  1.0
  Y  Y2  1  0.22  0.0  0.92  1.0
  Cu  Cu3  1  -0.0  0.36  0.0  1.0
  Cu  Cu4  1  -0.0  0.36  0.15  1.0
  Cu  Cu5  1  -0.0  0.36  0.7  1.0
  S  S6  1  -0.0  0.36  0.21  1.0
  S  S7  1  -0.0  0.36  0.63  1.0
  S  S8  1  0.0  0.0  0.0  1.0
  S  S9  1  0.0  0.0  0.13  1.0
  S  S10  1  0.0  0.0  0.71  1.0
  S  S11  1  0.22  0.36  0.25  1.0
  S  S12  1  0.22  0.36  0.6  1.0

Ba Ba Y Cu Cu Cu S S S S S S S
Ba Ba Y Cu Cu Cu S S S S S S S 0 12 o o o 0 9 o o o 0 7 o o o 1 11 o o o 1 8 o o o 1 6 o o o 2 10 o o + 3 10 o o o 3 4 o o o 4 9 o o o 4 12 o o o 5 8 o o o 5 11 o o o 6 8 o o o 7 9 o o o 8 11 o o o 9 12 o o o 10 12 o o o 