data_Zr3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   13.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Os
_chemical_formula_sum   'Zr18 Os6'
_cell_volume   487.29
_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
  Zr  Zr6  1  0.7  0.71  0.25  1.0
  Zr  Zr7  1  0.51  0.85  0.42  1.0
  Zr  Zr8  1  0.0  0.85  0.53  1.0
  Zr  Zr9  1  0.0  0.85  0.97  1.0
  Zr  Zr10  1  0.4  0.63  0.53  1.0
  Zr  Zr11  1  0.4  0.63  0.97  1.0
  Zr  Zr12  1  0.61  0.93  0.14  1.0
  Zr  Zr13  1  0.61  0.93  0.69  1.0
  Zr  Zr14  1  0.21  0.14  0.25  1.0
  Zr  Zr15  1  0.0  0.42  0.42  1.0
  Zr  Zr16  1  0.72  0.71  0.25  1.0
  Zr  Zr17  1  0.49  0.85  0.42  1.0
  Zr  Zr18  1  0.6  0.63  0.53  1.0
  Zr  Zr19  1  0.6  0.63  0.97  1.0
  Zr  Zr20  1  0.81  0.93  0.14  1.0
  Zr  Zr21  1  0.81  0.93  0.69  1.0
  Zr  Zr22  1  0.21  0.7  0.14  1.0
  Zr  Zr23  1  0.21  0.7  0.69  1.0
  Os  Os0  1  0.0  0.0  0.25  1.0
  Os  Os1  1  0.0  0.0  0.42  1.0
  Os  Os2  1  0.0  0.7  0.17  1.0
  Os  Os3  1  0.0  0.7  0.66  1.0
  Os  Os4  1  0.21  0.85  0.5  1.0
  Os  Os5  1  0.21  0.85  0.0  1.0

data_Zr3Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   13.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Os
_chemical_formula_sum   'Zr18 Os6'
_cell_volume   487.29
_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
  Zr  Zr0  1  0.0  0.42  0.42  1.0
  Zr  Zr1  1  0.0  0.85  0.53  1.0
  Zr  Zr2  1  0.0  0.85  0.97  1.0
  Zr  Zr3  1  0.21  0.14  0.25  1.0
  Zr  Zr4  1  0.21  0.7  0.14  1.0
  Zr  Zr5  1  0.21  0.7  0.69  1.0
  Zr  Zr6  1  0.4  0.63  0.53  1.0
  Zr  Zr7  1  0.4  0.63  0.97  1.0
  Zr  Zr8  1  0.49  0.85  0.42  1.0
  Zr  Zr9  1  0.51  0.85  0.42  1.0
  Zr  Zr10  1  0.6  0.63  0.53  1.0
  Zr  Zr11  1  0.6  0.63  0.97  1.0
  Zr  Zr12  1  0.61  0.93  0.14  1.0
  Zr  Zr13  1  0.61  0.93  0.69  1.0
  Zr  Zr14  1  0.7  0.71  0.25  1.0
  Zr  Zr15  1  0.72  0.71  0.25  1.0
  Zr  Zr16  1  0.81  0.93  0.14  1.0
  Zr  Zr17  1  0.81  0.93  0.69  1.0
  Os  Os18  1  0.0  0.0  0.25  1.0
  Os  Os19  1  0.0  0.0  0.42  1.0
  Os  Os20  1  0.0  0.7  0.17  1.0
  Os  Os21  1  0.0  0.7  0.66  1.0
  Os  Os22  1  0.21  0.85  0.0  1.0
  Os  Os23  1  0.21  0.85  0.5  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Os Os Os Os Os Os
Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Os Os Os Os Os Os 0 10 o o o 1 11 o o o 1 9 o o o 2 22 o o o 2 9 o o o 2 19 o + o 3 23 o o + 4 12 o o o 4 9 o o o 5 13 o o o 6 14 o o o 7 15 o o o 8 18 o o o 9 22 o o o 9 19 o o o 9 11 o o o 16 20 o o o 17 21 o o o 