data_Na3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.66
_cell_angle_alpha   93.07
_cell_angle_beta   93.07
_cell_angle_gamma   27.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Zr
_chemical_formula_sum   'Na3 Zr1'
_cell_volume   113.82
_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
  Na  Na1  1  0.68  0.0  0.91  1.0
  Na  Na2  1  0.76  0.0  0.73  1.0
  Zr  Zr3  1  0.72  0.0  0.32  1.0

data_Na3Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   6.08
_cell_length_c   6.66
_cell_angle_alpha   93.07
_cell_angle_beta   90.0
_cell_angle_gamma   103.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Zr
_chemical_formula_sum   'Na3 Zr1'
_cell_volume   113.82
_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
  Na  Na1  1  0.0  0.24  0.27  1.0
  Na  Na2  1  0.0  0.32  0.09  1.0
  Zr  Zr3  1  0.0  0.28  0.68  1.0

Na Na Na Zr