data_NaGaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   129.4
_cell_angle_beta   129.4
_cell_angle_gamma   74.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGaFe2
_chemical_formula_sum   'Na1 Ga1 Fe2'
_cell_volume   59.05
_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  Na3  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.0  0.99  0.86  1.0
  Fe  Fe0  1  0.99  0.0  0.86  1.0
  Fe  Fe1  1  0.0  0.0  0.72  1.0

data_NaGaFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   127.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaGaFe2
_chemical_formula_sum   'Na2 Ga2 Fe4'
_cell_volume   118.1
_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
  Ga  Ga1  2  0.0  0.0  0.86  1.0
  Fe  Fe2  2  0.0  0.0  0.72  1.0
  Fe  Fe3  2  0.0  0.0  0.86  1.0

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