data_Ba(ZrZn)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   6.63
_cell_angle_alpha   135.87
_cell_angle_beta   135.87
_cell_angle_gamma   64.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(ZrZn)2
_chemical_formula_sum   'Ba1 Zr2 Zn2'
_cell_volume   139.59
_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
  Zr  Zr3  1  0.0  0.0  0.34  1.0
  Zr  Zr4  1  0.0  0.0  0.9  1.0
  Zn  Zn1  1  0.0  0.49  0.81  1.0
  Zn  Zn2  1  0.49  0.0  0.81  1.0

data_Ba(ZrZn)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   122.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba(ZrZn)2
_chemical_formula_sum   'Ba2 Zr4 Zn4'
_cell_volume   279.18
_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
  Zr  Zr1  2  0.1  0.0  0.1  1.0
  Zr  Zr2  2  0.16  0.5  0.66  1.0
  Zn  Zn3  4  0.44  0.25  0.68  1.0

Ba Zr Zr Zn Zn
Ba Zr Zr Zn Zn 0 2 o o - 0 1 o o o 0 3 o - - 0 4 - o - 1 4 - o - 1 4 o o o 1 3 o o o 1 3 o - - 2 3 o - o 2 4 - o o 