data_NaZrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.99
_cell_length_b   9.99
_cell_length_c   9.99
_cell_angle_alpha   16.94
_cell_angle_beta   16.94
_cell_angle_gamma   16.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrFe2
_chemical_formula_sum   'Na1 Zr1 Fe2'
_cell_volume   73.77
_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  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.76  1.0
  Fe  Fe0  1  0.0  0.0  0.2  1.0
  Fe  Fe1  1  0.0  0.0  0.33  1.0

data_NaZrFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.1
_cell_length_b   2.94
_cell_length_c   9.99
_cell_angle_alpha   90.0
_cell_angle_beta   99.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaZrFe2
_chemical_formula_sum   'Na2 Zr2 Fe4'
_cell_volume   147.53
_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  -0.0  0.0  0.24  1.0
  Fe  Fe2  2  -0.0  0.0  0.8  1.0
  Fe  Fe3  2  -0.0  0.0  0.67  1.0

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