[CIF]
data_Ba2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.79253714
_cell_length_b   11.79253714
_cell_length_c   11.79253714
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Zr
_chemical_formula_sum   'Ba16 Zr8'
_cell_volume   1159.59613841
_cell_formula_units_Z   8
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  2.08464574  6.25393723  6.25393723  1
  Ba  Ba1  1  6.25393724  2.08464574  6.25393724  1
  Ba  Ba2  1  2.08464575  2.08464574  2.08464574  1
  Ba  Ba3  1  6.25393723  6.25393723  2.08464574  1
  Ba  Ba4  1  12.50787447  12.50787447  9.21393107  1
  Ba  Ba5  1  15.80181787  12.50787447  12.50787447  1
  Ba  Ba6  1  12.50787447  15.80181787  12.50787447  1
  Ba  Ba7  1  12.50787447  9.21393107  12.50787447  1
  Ba  Ba8  1  9.21393107  12.50787447  12.50787447  1
  Ba  Ba9  1  12.50787447  12.50787447  15.80181787  1
  Ba  Ba10  1  8.33858298  8.33858298  11.63252638  1
  Ba  Ba11  1  5.04463958  8.33858298  8.33858298  1
  Ba  Ba12  1  8.33858298  5.04463958  8.33858298  1
  Ba  Ba13  1  8.33858298  11.63252638  8.33858298  1
  Ba  Ba14  1  11.63252638  8.33858298  8.33858298  1
  Ba  Ba15  1  8.33858298  8.33858298  5.04463958  1
  Zr  Zr16  1  3.12583179  3.12583179  5.21275119  1
  Zr  Zr17  1  5.21275119  5.21275119  5.21275119  1
  Zr  Zr18  1  3.12583179  5.21275119  3.12583179  1
  Zr  Zr19  1  5.21275119  3.12583179  3.12583179  1
  Zr  Zr20  1  9.38204268  9.38204268  15.63370626  1
  Zr  Zr21  1  15.63370626  15.63370626  15.63370626  1
  Zr  Zr22  1  9.38204268  15.63370626  9.38204268  1
  Zr  Zr23  1  15.63370626  9.38204268  9.38204268  1
[/CIF]
