data_Mg3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81
_cell_length_b   8.81
_cell_length_c   8.81
_cell_angle_alpha   149.34
_cell_angle_beta   149.34
_cell_angle_gamma   43.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Zr
_chemical_formula_sum   'Mg6 Zr2'
_cell_volume   177.14
_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  0.33  0.0  1.0
  Mg  Mg1  1  0.33  0.0  0.0  1.0
  Mg  Mg2  1  0.33  0.0  0.08  1.0
  Mg  Mg3  1  0.0  0.33  0.08  1.0
  Mg  Mg4  1  0.0  0.0  0.22  1.0
  Mg  Mg5  1  0.0  0.0  0.11  1.0
  Zr  Zr6  1  0.0  0.0  0.17  1.0
  Zr  Zr7  1  0.0  0.0  0.16  1.0

data_Mg3Zr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   8.81
_cell_angle_alpha   90.0
_cell_angle_beta   111.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg3Zr
_chemical_formula_sum   'Mg12 Zr4'
_cell_volume   354.27
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.34  0.34  0.67  1.0
  Mg  Mg1  4  0.42  0.34  0.76  1.0
  Mg  Mg2  2  0.11  0.0  0.11  1.0
  Mg  Mg3  2  0.22  0.0  0.22  1.0
  Zr  Zr4  2  0.16  0.0  0.16  1.0
  Zr  Zr5  2  0.17  0.0  0.17  1.0

Mg Mg Mg Mg Mg Mg Zr Zr
Mg Mg Mg Mg Mg Mg Zr Zr 0 3 o o o 1 2 o o o 4 6 o o o 5 7 o o o 6 7 o o o 