data_SrZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   20.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2
_chemical_formula_sum   'Sr8 Zr16'
_cell_volume   737.31
_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
  Sr  Sr0  1  0.0  0.0  0.39  1.0
  Sr  Sr1  1  0.0  0.0  0.47  1.0
  Sr  Sr2  1  0.0  0.0  0.96  1.0
  Sr  Sr3  1  0.0  0.0  0.91  1.0
  Sr  Sr4  1  0.0  0.69  0.16  1.0
  Sr  Sr5  1  0.19  0.84  0.7  1.0
  Sr  Sr6  1  0.19  0.84  0.6  1.0
  Sr  Sr7  1  0.0  0.69  0.27  1.0
  Zr  Zr8  1  0.0  0.69  0.04  1.0
  Zr  Zr9  1  0.19  0.84  0.82  1.0
  Zr  Zr10  1  0.19  0.84  0.61  1.0
  Zr  Zr11  1  0.0  0.69  0.26  1.0
  Zr  Zr12  1  0.6  0.77  0.43  1.0
  Zr  Zr13  1  0.19  0.0  0.43  1.0
  Zr  Zr14  1  0.4  0.77  0.43  1.0
  Zr  Zr15  1  0.6  0.77  0.0  1.0
  Zr  Zr16  1  0.19  0.0  0.0  1.0
  Zr  Zr17  1  0.4  0.77  0.0  1.0
  Zr  Zr18  1  0.54  0.53  0.65  1.0
  Zr  Zr19  1  0.0  1.0  0.65  1.0
  Zr  Zr20  1  0.46  0.53  0.65  1.0
  Zr  Zr21  1  0.66  1.0  0.22  1.0
  Zr  Zr22  1  0.19  0.53  0.22  1.0
  Zr  Zr23  1  0.73  1.0  0.22  1.0

data_SrZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   20.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2
_chemical_formula_sum   'Sr8 Zr16'
_cell_volume   737.31
_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
  Sr  Sr0  1  0.0  0.0  0.39  1.0
  Sr  Sr1  1  0.0  0.0  0.47  1.0
  Sr  Sr2  1  0.0  0.0  0.91  1.0
  Sr  Sr3  1  0.0  0.0  0.96  1.0
  Sr  Sr4  1  0.0  0.69  0.16  1.0
  Sr  Sr5  1  0.0  0.69  0.27  1.0
  Sr  Sr6  1  0.19  0.84  0.6  1.0
  Sr  Sr7  1  0.19  0.84  0.7  1.0
  Zr  Zr8  1  0.0  0.69  0.04  1.0
  Zr  Zr9  1  0.0  0.69  0.26  1.0
  Zr  Zr10  1  0.0  1.0  0.65  1.0
  Zr  Zr11  1  0.19  0.0  0.0  1.0
  Zr  Zr12  1  0.19  0.0  0.43  1.0
  Zr  Zr13  1  0.19  0.53  0.22  1.0
  Zr  Zr14  1  0.19  0.84  0.61  1.0
  Zr  Zr15  1  0.19  0.84  0.82  1.0
  Zr  Zr16  1  0.4  0.77  0.0  1.0
  Zr  Zr17  1  0.4  0.77  0.43  1.0
  Zr  Zr18  1  0.46  0.53  0.65  1.0
  Zr  Zr19  1  0.54  0.53  0.65  1.0
  Zr  Zr20  1  0.6  0.77  0.0  1.0
  Zr  Zr21  1  0.6  0.77  0.43  1.0
  Zr  Zr22  1  0.66  1.0  0.22  1.0
  Zr  Zr23  1  0.73  1.0  0.22  1.0

Sr Sr Sr Sr Sr Sr Sr Sr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr