[CIF]
data_Ba3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13034456
_cell_length_b   8.13034456
_cell_length_c   19.66503408
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Zr
_chemical_formula_sum   'Ba18 Zr6'
_cell_volume   1125.75332372
_cell_formula_units_Z   6
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  -0.00000000  6.92095783  4.91625852  1
  Ba  Ba1  1  -1.92855302  3.58060602  4.91625852  1
  Ba  Ba2  1  1.92855302  3.58060602  4.91625852  1
  Ba  Ba3  1  4.06517228  0.12012711  14.74877556  1
  Ba  Ba4  1  5.99372530  3.46047891  14.74877556  1
  Ba  Ba5  1  2.13661927  3.46047891  14.74877556  1
  Ba  Ba6  1  4.06517228  4.70297270  8.16490799  1
  Ba  Ba7  1  2.02486459  1.16905612  8.16490799  1
  Ba  Ba8  1  6.10547997  1.16905612  8.16490799  1
  Ba  Ba9  1  4.06517228  4.70297270  1.66760905  1
  Ba  Ba10  1  2.02486459  1.16905612  1.66760905  1
  Ba  Ba11  1  6.10547997  1.16905612  1.66760905  1
  Ba  Ba12  1  -0.00000000  2.33811223  11.50012609  1
  Ba  Ba13  1  2.04030769  5.87202882  11.50012609  1
  Ba  Ba14  1  -2.04030769  5.87202882  11.50012609  1
  Ba  Ba15  1  -0.00000000  2.33811223  17.99742503  1
  Ba  Ba16  1  2.04030769  5.87202882  17.99742503  1
  Ba  Ba17  1  -2.04030769  5.87202882  17.99742503  1
  Zr  Zr18  1  0.00000000  0.00000000  4.91625852  1
  Zr  Zr19  1  0.00000000  0.00000000  14.74877556  1
  Zr  Zr20  1  4.06517228  2.34702831  18.01909334  1
  Zr  Zr21  1  4.06517228  2.34702831  11.47845778  1
  Zr  Zr22  1  0.00000000  4.69405662  8.18657630  1
  Zr  Zr23  1  0.00000000  4.69405662  1.64594074  1
[/CIF]
