data_ZrTiCrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiCrOs
_chemical_formula_sum   'Zr1 Ti1 Cr1 Os1'
_cell_volume   64.61
_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
  Zr  Zr3  1  0.18  0.18  0.18  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.78  0.78  0.78  1.0
  Os  Os1  1  0.59  0.59  0.59  1.0

data_ZrTiCrOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   11.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTiCrOs
_chemical_formula_sum   'Zr3 Ti3 Cr3 Os3'
_cell_volume   193.84
_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
  Zr  Zr0  3  0.0  0.0  0.82  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Cr  Cr2  3  0.0  0.0  0.22  1.0
  Os  Os3  3  0.0  0.0  0.41  1.0

Zr Ti Cr Os
Zr Ti Cr Os 0 1 o o o 0 2 - - o 0 2 - o - 0 2 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 2 - - - 1 3 o - - 1 3 - o - 1 3 - - o 2 3 o o o 
ZrTiCrOs crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 7-coordinate geometry to one Ti(1), three equivalent Cr(1), and three equivalent Os(1) atoms. The Zr(1)-Ti(1) bond length is 2.04 Å. All Zr(1)-Cr(1) bond lengths are 2.73 Å. All Zr(1)-Os(1) bond lengths are 2.73 Å. Ti(1) is bonded in a 5-coordinate geometry to one Zr(1), one Cr(1), and three equivalent Os(1) atoms. The Ti(1)-Cr(1) bond length is 2.46 Å. All Ti(1)-Os(1) bond lengths are 2.73 Å. Cr(1) is bonded in a distorted single-bond geometry to three equivalent Zr(1), one Ti(1), and one Os(1) atom. The Cr(1)-Os(1) bond length is 2.04 Å. Os(1) is bonded in a 1-coordinate geometry to three equivalent Zr(1), three equivalent Ti(1), and one Cr(1) atom.