data_Ba3Zr2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.4
_cell_length_b   13.4
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   149.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Zr2S7
_chemical_formula_sum   'Ba6 Zr4 S14'
_cell_volume   657.54
_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  0.45  0.21  0.56  1.0
  Ba  Ba1  1  0.7  0.79  0.56  1.0
  Ba  Ba2  1  0.7  0.21  0.0  1.0
  Ba  Ba3  1  0.45  0.79  0.0  1.0
  Ba  Ba4  1  0.79  0.54  0.0  1.0
  Ba  Ba5  1  0.79  0.46  0.56  1.0
  Zr  Zr6  1  0.36  0.86  0.56  1.0
  Zr  Zr7  1  0.36  0.14  0.0  1.0
  Zr  Zr8  1  0.79  0.14  0.56  1.0
  Zr  Zr9  1  0.79  0.86  0.0  1.0
  S  S10  1  0.57  0.09  0.78  1.0
  S  S11  1  0.57  0.09  0.34  1.0
  S  S12  1  0.79  0.54  0.56  1.0
  S  S13  1  0.57  0.89  0.78  1.0
  S  S14  1  0.48  0.34  0.56  1.0
  S  S15  1  0.57  0.91  0.34  1.0
  S  S16  1  0.57  0.11  0.34  1.0
  S  S17  1  0.67  0.34  0.0  1.0
  S  S18  1  0.79  0.46  0.0  1.0
  S  S19  1  0.57  0.91  0.78  1.0
  S  S20  1  0.67  0.66  0.56  1.0
  S  S21  1  0.57  0.89  0.34  1.0
  S  S22  1  0.57  0.11  0.78  1.0
  S  S23  1  0.48  0.66  0.0  1.0

data_Ba3Zr2S7
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.12
_cell_length_b   7.15
_cell_length_c   13.4
_cell_angle_alpha   105.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Zr2S7
_chemical_formula_sum   'Ba6 Zr4 S14'
_cell_volume   657.54
_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  -0.0  0.79  0.48  1.0
  Ba  Ba1  1  -0.0  0.46  0.24  1.0
  Ba  Ba2  1  -0.0  0.21  0.66  1.0
  Ba  Ba3  1  0.56  0.21  0.91  1.0
  Ba  Ba4  1  0.56  0.54  0.33  1.0
  Ba  Ba5  1  0.56  0.79  0.24  1.0
  Zr  Zr6  1  -0.0  0.86  0.22  1.0
  Zr  Zr7  1  -0.0  0.14  0.93  1.0
  Zr  Zr8  1  0.56  0.14  0.5  1.0
  Zr  Zr9  1  0.56  0.86  0.65  1.0
  S  S10  1  -0.0  0.66  0.33  1.0
  S  S11  1  -0.0  0.54  0.33  1.0
  S  S12  1  -0.0  0.34  0.82  1.0
  S  S13  1  0.34  0.09  0.66  1.0
  S  S14  1  0.34  0.11  0.68  1.0
  S  S15  1  0.34  0.89  0.47  1.0
  S  S16  1  0.34  0.91  0.49  1.0
  S  S17  1  0.56  0.34  0.01  1.0
  S  S18  1  0.56  0.46  0.24  1.0
  S  S19  1  0.56  0.66  0.14  1.0
  S  S20  1  0.78  0.09  0.66  1.0
  S  S21  1  0.78  0.11  0.68  1.0
  S  S22  1  0.78  0.89  0.47  1.0
  S  S23  1  0.78  0.91  0.49  1.0

Ba Ba Ba Ba Ba Ba Zr Zr Zr Zr S S S S S S S S S S S S S S