data_BaNdAgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.24
_cell_length_b   7.24
_cell_length_c   10.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   146.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNdAgS3
_chemical_formula_sum   'Ba2 Nd2 Ag2 S6'
_cell_volume   310.86
_cell_formula_units_Z   2
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  0.11  0.4  0.99  1.0
  Ba  Ba1  1  0.11  0.6  0.66  1.0
  Nd  Nd2  1  0.0  0.0  0.0  1.0
  Nd  Nd3  1  0.0  0.0  0.32  1.0
  Ag  Ag4  1  0.11  0.55  0.99  1.0
  Ag  Ag5  1  0.11  0.45  0.66  1.0
  S  S6  1  0.11  0.11  0.05  1.0
  S  S7  1  0.11  0.89  0.6  1.0
  S  S8  1  0.11  0.11  0.92  1.0
  S  S9  1  0.11  0.89  0.72  1.0
  S  S10  1  0.11  0.14  0.99  1.0
  S  S11  1  0.11  0.86  0.66  1.0

data_BaNdAgS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   7.24
_cell_length_c   10.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNdAgS3
_chemical_formula_sum   'Ba2 Nd2 Ag2 S6'
_cell_volume   310.86
_cell_formula_units_Z   2
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  0.4  0.5  0.66  1.0
  Ba  Ba1  1  0.6  0.71  0.99  1.0
  Nd  Nd2  1  0.0  0.0  0.0  1.0
  Nd  Nd3  1  0.0  0.0  0.32  1.0
  Ag  Ag4  1  0.45  0.55  0.99  1.0
  Ag  Ag5  1  0.55  0.66  0.66  1.0
  S  S6  1  0.11  0.22  0.6  1.0
  S  S7  1  0.11  0.22  0.72  1.0
  S  S8  1  0.14  0.25  0.66  1.0
  S  S9  1  0.86  0.96  0.99  1.0
  S  S10  1  0.89  1.0  0.05  1.0
  S  S11  1  0.89  1.0  0.92  1.0

Ba Ba Nd Nd Ag Ag S S S S S S
Ba Ba Nd Nd Ag Ag S S S S S S 0 4 o o o 1 5 o o o 2 10 o o - 2 6 o o o 2 3 o o o 3 10 o o - 3 7 o - o 3 6 o o o 6 10 o o - 7 11 o o o 8 10 o o o 9 11 o o o 