data_Ba3Zr2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.41
_cell_length_b   13.41
_cell_length_c   13.41
_cell_angle_alpha   158.33
_cell_angle_beta   158.33
_cell_angle_gamma   30.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Zr2S7
_chemical_formula_sum   'Ba3 Zr2 S7'
_cell_volume   328.38
_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  Ba9  1  0.0  0.0  0.25  1.0
  Ba  Ba10  1  0.0  0.0  0.6  1.0
  Ba  Ba11  1  0.0  0.0  0.93  1.0
  Zr  Zr7  1  0.0  0.0  0.59  1.0
  Zr  Zr8  1  0.0  0.0  0.26  1.0
  S  S0  1  0.0  0.0  0.0  1.0
  S  S1  1  0.0  0.0  0.12  1.0
  S  S2  1  0.0  0.0  0.73  1.0
  S  S3  1  0.0  0.52  0.49  1.0
  S  S4  1  0.52  0.0  0.49  1.0
  S  S5  1  0.0  0.52  0.44  1.0
  S  S6  1  0.52  0.0  0.44  1.0

data_Ba3Zr2S7
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.13
_cell_length_b   7.13
_cell_length_c   13.41
_cell_angle_alpha   90.0
_cell_angle_beta   105.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba3Zr2S7
_chemical_formula_sum   'Ba6 Zr4 S14'
_cell_volume   656.76
_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
  Ba  Ba0  2  0.1  0.5  0.6  1.0
  Ba  Ba1  2  0.25  0.0  0.25  1.0
  Ba  Ba2  2  0.43  0.5  0.93  1.0
  Zr  Zr3  2  0.09  0.5  0.59  1.0
  Zr  Zr4  2  0.26  0.0  0.26  1.0
  S  S5  4  0.18  0.26  0.92  1.0
  S  S6  4  0.23  0.26  0.97  1.0
  S  S7  2  0.0  0.0  0.0  1.0
  S  S8  2  0.12  0.0  0.12  1.0
  S  S9  2  0.23  0.5  0.73  1.0

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