data_NaZr2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   137.53
_cell_angle_beta   137.53
_cell_angle_gamma   61.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Fe
_chemical_formula_sum   'Na1 Zr2 Fe1'
_cell_volume   75.14
_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  0.0  1.0
  Zr  Zr2  1  0.99  0.0  0.36  1.0
  Zr  Zr3  1  0.0  0.0  0.73  1.0
  Fe  Fe0  1  0.0  0.99  0.36  1.0

data_NaZr2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   120.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaZr2Fe
_chemical_formula_sum   'Na2 Zr4 Fe2'
_cell_volume   150.29
_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  0.0  1.0
  Zr  Zr1  2  0.13  0.5  0.63  1.0
  Zr  Zr2  2  0.27  0.0  0.27  1.0
  Fe  Fe3  2  0.13  0.5  0.63  1.0

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