data_SrZr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr3
_chemical_formula_sum   'Sr2 Zr6'
_cell_volume   222.46
_cell_formula_units_Z   2
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  0.75  0.47  0.94  1.0
  Sr  Sr1  1  0.75  0.53  0.31  1.0
  Zr  Zr2  1  0.75  0.75  0.94  1.0
  Zr  Zr3  1  0.75  0.25  0.31  1.0
  Zr  Zr4  1  0.05  0.02  0.94  1.0
  Zr  Zr5  1  0.46  0.98  0.31  1.0
  Zr  Zr6  1  0.05  0.98  0.31  1.0
  Zr  Zr7  1  0.46  0.02  0.94  1.0

data_SrZr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.25
_cell_length_b   6.78
_cell_length_c   6.78
_cell_angle_alpha   112.73
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SrZr3
_chemical_formula_sum   'Sr2 Zr6'
_cell_volume   222.46
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.19  0.5  0.53  1.0
  Zr  Zr1  2  0.19  0.79  0.98  1.0
  Zr  Zr2  2  0.19  0.21  0.98  1.0
  Zr  Zr3  2  0.19  0.5  0.25  1.0

Sr Sr Zr Zr Zr Zr Zr Zr