data_NaMg6Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   4.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg6Zr
_chemical_formula_sum   'Na1 Mg6 Zr1'
_cell_volume   190.61
_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  Na0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.24  0.71  0.0  1.0
  Mg  Mg2  1  0.24  0.29  0.0  1.0
  Mg  Mg3  1  0.65  0.0  0.32  1.0
  Mg  Mg4  1  0.31  0.0  0.32  1.0
  Mg  Mg5  1  0.48  0.86  0.32  1.0
  Mg  Mg6  1  0.48  0.14  0.32  1.0
  Zr  Zr7  1  0.48  0.0  0.0  1.0

data_NaMg6Zr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.64
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NaMg6Zr
_chemical_formula_sum   'Na1 Mg6 Zr1'
_cell_volume   190.66
_cell_formula_units_Z   1
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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  2  0.0  0.29  0.24  1.0
  Mg  Mg2  2  0.32  0.14  0.48  1.0
  Mg  Mg3  1  0.32  0.0  0.31  1.0
  Mg  Mg4  1  0.32  0.0  0.65  1.0
  Zr  Zr5  1  0.0  0.0  0.48  1.0

Na Mg Mg Mg Mg Mg Mg Zr
Na Mg Mg Mg Mg Mg Mg Zr 0 3 - o o 0 1 o - o 0 4 o o o 0 2 o o o 1 2 o o o 1 4 o + o 1 7 o + o 1 5 o o o 2 6 o o o 2 4 o o o 2 7 o o o 3 5 o - o 3 6 o o o 3 7 o o o 4 5 o - o 4 6 o o o 4 7 o o o 5 7 o + o 6 7 o o o 