data_NaSrFeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSrFeBi
_chemical_formula_sum   'Na1 Sr1 Fe1 Bi1'
_cell_volume   99.05
_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  Na2  1  0.0  0.0  0.0  1.0
  Sr  Sr3  1  0.84  0.84  0.84  1.0
  Fe  Fe1  1  0.67  0.67  0.67  1.0
  Bi  Bi0  1  0.51  0.51  0.51  1.0

data_NaSrFeBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaSrFeBi
_chemical_formula_sum   'Na3 Sr3 Fe3 Bi3'
_cell_volume   297.15
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Sr  Sr1  3  0.0  0.0  0.16  1.0
  Fe  Fe2  3  0.0  0.0  0.33  1.0
  Bi  Bi3  3  0.0  0.0  0.49  1.0

Na Sr Fe Bi
Na Sr Fe Bi 0 1 - - - 1 2 o o o 2 3 o o o 
NaSrFeBi crystallizes in the trigonal R3m space group. Na(1) is bonded to one Sr(1) and three equivalent Fe(1) atoms to form distorted NaSrFe3 trigonal pyramids that share  a cornercorner with one Fe(1)Na3SrBi trigonal bipyramid, corners with three equivalent Sr(1)NaFeBi3 trigonal bipyramids, corners with six equivalent Na(1)SrFe3 trigonal pyramids, and edges with three equivalent Bi(1)Sr3Fe trigonal pyramids. The Na(1)-Sr(1) bond length is 2.08 Å. All Na(1)-Fe(1) bond lengths are 3.00 Å. Sr(1) is bonded to one Na(1), one Fe(1), and three equivalent Bi(1) atoms to form distorted SrNaFeBi3 trigonal bipyramids that share corners with six equivalent Sr(1)NaFeBi3 trigonal bipyramids,  a cornercorner with one Bi(1)Sr3Fe trigonal pyramid, corners with three equivalent Na(1)SrFe3 trigonal pyramids, and edges with three equivalent Fe(1)Na3SrBi trigonal bipyramids. The Sr(1)-Fe(1) bond length is 2.08 Å. All Sr(1)-Bi(1) bond lengths are 3.00 Å. Fe(1) is bonded to three equivalent Na(1), one Sr(1), and one Bi(1) atom to form distorted FeNa3SrBi trigonal bipyramids that share corners with six equivalent Fe(1)Na3SrBi trigonal bipyramids,  a cornercorner with one Na(1)SrFe3 trigonal pyramid, corners with three equivalent Bi(1)Sr3Fe trigonal pyramids, and edges with three equivalent Sr(1)NaFeBi3 trigonal bipyramids. The Fe(1)-Bi(1) bond length is 2.08 Å. Bi(1) is bonded to three equivalent Sr(1) and one Fe(1) atom to form distorted BiSr3Fe trigonal pyramids that share  a cornercorner with one Sr(1)NaFeBi3 trigonal bipyramid, corners with three equivalent Fe(1)Na3SrBi trigonal bipyramids, corners with six equivalent Bi(1)Sr3Fe trigonal pyramids, and edges with three equivalent Na(1)SrFe3 trigonal pyramids.