data_SrCr4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCr4Se
_chemical_formula_sum   'Sr1 Cr4 Se1'
_cell_volume   96.04
_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
  Sr  Sr5  1  0.82  0.82  0.82  1.0
  Cr  Cr0  1  0.59  0.67  0.67  1.0
  Cr  Cr1  1  0.67  0.67  0.59  1.0
  Cr  Cr2  1  0.67  0.59  0.67  1.0
  Cr  Cr3  1  0.59  0.59  0.59  1.0
  Se  Se4  1  0.0  0.0  0.0  1.0

data_SrCr4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrCr4Se
_chemical_formula_sum   'Sr3 Cr12 Se3'
_cell_volume   288.11
_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
  Sr  Sr0  3  0.0  0.0  0.18  1.0
  Cr  Cr1  9  0.05  0.03  0.35  1.0
  Cr  Cr2  3  0.0  0.0  0.41  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Sr Cr Cr Cr Cr Se
SrCr4Se crystallizes in the trigonal R3m space group. Sr(1) is bonded in a distorted single-bond geometry to three equivalent Cr(1), three equivalent Cr(2), and one Se(1) atom. All Sr(1)-Cr(1) bond lengths are 2.14 Å. All Sr(1)-Cr(2) bond lengths are 3.28 Å. The Sr(1)-Se(1) bond length is 2.30 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to one Sr(1), one Cr(2), two equivalent Cr(1), and one Se(1) atom. The Cr(1)-Cr(2) bond length is 0.71 Å. Both Cr(1)-Cr(1) bond lengths are 0.41 Å. The Cr(1)-Se(1) bond length is 2.74 Å. In the second Cr site, Cr(2) is bonded in a 6-coordinate geometry to three equivalent Sr(1) and three equivalent Cr(1) atoms. Se(1) is bonded in a 4-coordinate geometry to one Sr(1) and three equivalent Cr(1) atoms.