data_PrCrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrCrFe2
_chemical_formula_sum   'Pr1 Cr1 Fe2'
_cell_volume   64.07
_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
  Pr  Pr3  1  0.18  0.18  0.18  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.76  0.76  0.76  1.0
  Fe  Fe2  1  0.59  0.59  0.59  1.0

data_PrCrFe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   11.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PrCrFe2
_chemical_formula_sum   'Pr3 Cr3 Fe6'
_cell_volume   192.22
_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
  Pr  Pr0  3  0.0  0.0  0.82  1.0
  Cr  Cr1  3  0.0  0.0  0.0  1.0
  Fe  Fe2  3  0.0  0.0  0.24  1.0
  Fe  Fe3  3  0.0  0.0  0.41  1.0

Pr Cr Fe Fe
Pr Cr Fe Fe 0 1 o o o 2 3 o o o 
PrCrFe2 crystallizes in the trigonal R3m space group. Pr(1) is bonded in a distorted single-bond geometry to one Cr(1), three equivalent Fe(1), and three equivalent Fe(2) atoms. The Pr(1)-Cr(1) bond length is 1.94 Å. All Pr(1)-Fe(1) bond lengths are 2.73 Å. All Pr(1)-Fe(2) bond lengths are 2.73 Å. Cr(1) is bonded in a distorted single-bond geometry to one Pr(1), one Fe(1), and three equivalent Fe(2) atoms. The Cr(1)-Fe(1) bond length is 2.60 Å. All Cr(1)-Fe(2) bond lengths are 2.73 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to three equivalent Pr(1), one Cr(1), and one Fe(2) atom. The Fe(1)-Fe(2) bond length is 1.94 Å. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to three equivalent Pr(1), three equivalent Cr(1), and one Fe(1) atom.