data_Ba8Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.63
_cell_length_b   9.63
_cell_length_c   9.63
_cell_angle_alpha   95.52
_cell_angle_beta   95.52
_cell_angle_gamma   143.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba8Zr
_chemical_formula_sum   'Ba8 Zr1'
_cell_volume   499.79
_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  0.99  0.01  0.98  1.0
  Ba  Ba1  1  0.01  0.99  0.98  1.0
  Ba  Ba2  1  0.14  0.0  0.0  1.0
  Ba  Ba3  1  0.99  0.99  0.98  1.0
  Ba  Ba4  1  0.0  0.14  0.0  1.0
  Ba  Ba5  1  0.48  0.48  0.0  1.0
  Ba  Ba6  1  0.8  0.0  0.0  1.0
  Ba  Ba7  1  0.0  0.8  0.0  1.0
  Zr  Zr8  1  0.0  0.0  0.0  1.0

data_Ba8Zr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.97
_cell_length_b   18.3
_cell_length_c   9.63
_cell_angle_alpha   90.0
_cell_angle_beta   108.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba8Zr
_chemical_formula_sum   'Ba16 Zr2'
_cell_volume   999.57
_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  4  -0.0  0.01  0.02  1.0
  Ba  Ba1  4  0.1  0.1  0.0  1.0
  Ba  Ba2  4  0.43  0.43  0.0  1.0
  Ba  Ba3  2  0.01  0.0  0.02  1.0
  Ba  Ba4  2  0.02  0.5  0.0  1.0
  Zr  Zr5  2  0.0  0.0  0.0  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Zr