data_NaMgZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.15
_cell_length_b   8.15
_cell_length_c   8.15
_cell_angle_alpha   158.07
_cell_angle_beta   158.07
_cell_angle_gamma   31.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMgZr
_chemical_formula_sum   'Na1 Mg1 Zr1'
_cell_volume   75.45
_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  Na1  1  0.0  0.0  0.27  1.0
  Mg  Mg0  1  0.0  0.0  0.18  1.0
  Zr  Zr2  1  0.0  0.0  0.24  1.0

data_NaMgZr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   105.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaMgZr
_chemical_formula_sum   'Na2 Mg2 Zr2'
_cell_volume   150.9
_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  0.73  1.0
  Mg  Mg1  2  0.0  0.0  0.82  1.0
  Zr  Zr2  2  0.0  0.0  0.76  1.0

Na Mg Zr
Na Mg Zr 0 2 o o o 1 2 o o o 