data_MgZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   4.5
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2
_chemical_formula_sum   'Mg4 Zr8'
_cell_volume   271.4
_cell_formula_units_Z   4
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
  Mg  Mg0  1  0.77  0.13  0.77  1.0
  Mg  Mg1  1  0.39  0.38  0.0  1.0
  Mg  Mg2  1  0.93  0.13  0.54  1.0
  Mg  Mg3  1  0.55  0.38  0.77  1.0
  Zr  Zr4  1  0.82  0.13  0.43  1.0
  Zr  Zr5  1  0.72  0.13  0.6  1.0
  Zr  Zr6  1  0.44  0.38  0.83  1.0
  Zr  Zr7  1  0.34  0.38  0.2  1.0
  Zr  Zr8  1  0.98  0.13  0.34  1.0
  Zr  Zr9  1  0.88  0.13  0.71  1.0
  Zr  Zr10  1  0.6  0.38  0.94  1.0
  Zr  Zr11  1  0.5  0.38  0.11  1.0

data_MgZr2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.5
_cell_length_b   6.32
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgZr2
_chemical_formula_sum   'Mg4 Zr8'
_cell_volume   271.4
_cell_formula_units_Z   4
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
  Mg  Mg0  2  0.37  0.11  0.0  1.0
  Mg  Mg1  2  0.37  0.27  0.77  1.0
  Zr  Zr2  2  0.37  0.06  0.83  1.0
  Zr  Zr3  2  0.37  0.16  0.66  1.0
  Zr  Zr4  2  0.37  0.22  0.94  1.0
  Zr  Zr5  2  0.37  0.32  0.57  1.0

Mg Mg Mg Mg Zr Zr Zr Zr Zr Zr Zr Zr
Mg Mg Mg Mg Zr Zr Zr Zr Zr Zr Zr Zr 0 9 o o o 0 5 o o o 1 10 o o - 1 11 o o o 2 4 o o o 2 5 o o o 3 6 o o o 3 10 o o o 4 8 o o o 4 5 o o o 5 9 o o o 6 10 o o o 7 11 o o o 10 11 o o + 