data_NaMg2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   10.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg2Zr
_chemical_formula_sum   'Na1 Mg2 Zr1'
_cell_volume   98.56
_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
  Na  Na2  1  0.0  0.0  0.97  1.0
  Mg  Mg0  1  0.0  0.0  0.05  1.0
  Mg  Mg1  1  0.57  0.57  0.25  1.0
  Zr  Zr3  1  0.57  0.57  0.85  1.0

data_NaMg2Zr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   10.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaMg2Zr
_chemical_formula_sum   'Na2 Mg4 Zr2'
_cell_volume   197.11
_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
  Na  Na0  2  0.0  0.0  0.97  1.0
  Mg  Mg1  2  0.0  0.0  0.05  1.0
  Mg  Mg2  2  0.07  0.5  0.25  1.0
  Zr  Zr3  2  0.07  0.5  0.85  1.0

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