data_Ba3Zr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.5
_cell_length_b   15.5
_cell_length_c   15.5
_cell_angle_alpha   13.71
_cell_angle_beta   13.71
_cell_angle_gamma   13.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Zr2
_chemical_formula_sum   'Ba3 Zr2'
_cell_volume   181.85
_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  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.0  0.0  0.59  1.0
  Ba  Ba2  1  0.0  0.0  0.46  1.0
  Zr  Zr3  1  0.0  0.0  0.79  1.0
  Zr  Zr4  1  0.0  0.0  0.26  1.0

data_Ba3Zr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.41
_cell_length_b   3.7
_cell_length_c   15.5
_cell_angle_alpha   90.0
_cell_angle_beta   97.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba3Zr2
_chemical_formula_sum   'Ba6 Zr4'
_cell_volume   363.71
_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  0.0  0.0  0.0  1.0
  Ba  Ba1  2  0.0  0.0  0.41  1.0
  Ba  Ba2  2  0.0  0.0  0.54  1.0
  Zr  Zr3  2  0.0  0.0  0.21  1.0
  Zr  Zr4  2  0.0  0.0  0.74  1.0

Ba Ba Ba Zr Zr