data_Mg3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Zr
_chemical_formula_sum   'Mg3 Zr1'
_cell_volume   89.1
_cell_formula_units_Z   1
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  0.6  0.6  0.58  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.6  0.6  0.16  1.0
  Zr  Zr3  1  0.0  0.0  0.37  1.0

data_Mg3Zr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg3Zr
_chemical_formula_sum   'Mg6 Zr2'
_cell_volume   178.19
_cell_formula_units_Z   2
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  2  0.0  0.0  0.0  1.0
  Mg  Mg1  2  0.1  0.5  0.16  1.0
  Mg  Mg2  2  0.1  0.5  0.58  1.0
  Zr  Zr3  2  0.0  0.0  0.37  1.0

Mg Mg Mg Zr