data_MgZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   4.49
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   94.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr
_chemical_formula_sum   'Mg2 Zr2'
_cell_volume   90.89
_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  0.95  0.37  0.02  1.0
  Mg  Mg1  1  0.73  0.12  0.41  1.0
  Zr  Zr2  1  0.38  0.37  0.73  1.0
  Zr  Zr3  1  0.3  0.12  0.7  1.0

data_MgZr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.15
_cell_length_b   4.49
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   94.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgZr
_chemical_formula_sum   'Mg2 Zr2'
_cell_volume   90.89
_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
  Mg  Mg0  2  0.39  0.88  0.2  1.0
  Zr  Zr1  2  0.04  0.12  0.52  1.0

Mg Mg Zr Zr
Mg Mg Zr Zr 0 3 o o - 0 3 + o - 0 1 o o o 0 2 o o - 0 2 + o - 1 3 o o o 1 3 + o o 1 2 o o o 1 2 + o o 2 3 o o o 