data_BaZnSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.03
_cell_length_b   10.03
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   148.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZnSn2
_chemical_formula_sum   'Ba2 Zn2 Sn4'
_cell_volume   256.86
_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  0.76  0.99  0.61  1.0
  Ba  Ba1  1  0.76  0.01  0.2  1.0
  Zn  Zn2  1  0.76  0.71  0.61  1.0
  Zn  Zn3  1  0.76  0.29  0.2  1.0
  Sn  Sn4  1  0.76  0.71  0.61  1.0
  Sn  Sn5  1  0.76  0.29  0.2  1.0
  Sn  Sn6  1  0.76  0.49  0.61  1.0
  Sn  Sn7  1  0.76  0.51  0.2  1.0

data_BaZnSn2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.82
_cell_length_b   5.53
_cell_length_c   10.03
_cell_angle_alpha   105.98
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaZnSn2
_chemical_formula_sum   'Ba2 Zn2 Sn4'
_cell_volume   256.86
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.2  0.01  0.51  1.0
  Zn  Zn1  2  0.2  0.29  0.79  1.0
  Sn  Sn2  2  0.2  0.29  0.79  1.0
  Sn  Sn3  2  0.2  0.51  0.01  1.0

Ba Ba Zn Zn Sn Sn Sn Sn 0 1 o + o 2 4 o o o 2 6 o o o 3 5 o o o 3 7 o o o 4 6 o o o 5 7 o o o 6 7 o o o 