data_Mg4Zr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.7
_cell_length_b   8.7
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Zr5
_chemical_formula_sum   'Mg8 Zr10'
_cell_volume   400.54
_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
  Mg  Mg0  1  0.0  0.0  0.05  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.45  0.52  0.58  1.0
  Mg  Mg3  1  0.79  0.0  0.58  1.0
  Mg  Mg4  1  0.1  0.01  0.58  1.0
  Mg  Mg5  1  0.9  0.01  0.53  1.0
  Mg  Mg6  1  0.91  0.0  0.53  1.0
  Mg  Mg7  1  0.55  0.52  0.53  1.0
  Zr  Zr8  1  0.9  0.02  0.58  1.0
  Zr  Zr9  1  0.9  0.0  0.58  1.0
  Zr  Zr10  1  0.55  0.51  0.58  1.0
  Zr  Zr11  1  0.45  0.51  0.53  1.0
  Zr  Zr12  1  0.8  0.0  0.53  1.0
  Zr  Zr13  1  0.1  0.02  0.53  1.0
  Zr  Zr14  1  0.0  0.02  0.05  1.0
  Zr  Zr15  1  0.35  0.51  0.0  1.0
  Zr  Zr16  1  0.35  0.51  0.05  1.0
  Zr  Zr17  1  0.0  0.02  0.0  1.0

data_Mg4Zr5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.11
_cell_length_b   8.7
_cell_length_c   8.7
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Zr5
_chemical_formula_sum   'Mg8 Zr10'
_cell_volume   400.54
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.05  0.0  0.0  1.0
  Mg  Mg2  1  0.53  0.55  0.52  1.0
  Mg  Mg3  1  0.53  0.9  0.01  1.0
  Mg  Mg4  1  0.53  0.91  0.0  1.0
  Mg  Mg5  1  0.58  0.1  0.01  1.0
  Mg  Mg6  1  0.58  0.45  0.52  1.0
  Mg  Mg7  1  0.58  0.79  0.0  1.0
  Zr  Zr8  1  -0.0  0.35  0.51  1.0
  Zr  Zr9  1  -0.0  -0.0  0.02  1.0
  Zr  Zr10  1  0.05  -0.0  0.02  1.0
  Zr  Zr11  1  0.05  0.35  0.51  1.0
  Zr  Zr12  1  0.53  0.1  0.02  1.0
  Zr  Zr13  1  0.53  0.45  0.51  1.0
  Zr  Zr14  1  0.53  0.8  0.0  1.0
  Zr  Zr15  1  0.58  0.55  0.51  1.0
  Zr  Zr16  1  0.58  0.9  0.02  1.0
  Zr  Zr17  1  0.58  0.9  0.0  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr
Mg Mg Mg Mg Mg Mg Mg Mg Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr 0 14 o o o 1 17 o o o 2 11 o o o 3 12 o o o 4 13 o o o 5 6 o o o 7 10 o o o 8 9 o o o 15 16 o o o 