data_CaZrNiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrNiOs
_chemical_formula_sum   'Ca1 Zr1 Ni1 Os1'
_cell_volume   72.14
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.3  0.3  0.3  1.0
  Ni  Ni1  1  0.96  0.96  0.96  1.0
  Os  Os2  1  0.65  0.65  0.65  1.0

data_CaZrNiOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   11.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaZrNiOs
_chemical_formula_sum   'Ca3 Zr3 Ni3 Os3'
_cell_volume   216.41
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.7  1.0
  Ni  Ni2  3  0.0  0.0  0.04  1.0
  Os  Os3  3  0.0  0.0  0.35  1.0

Ca Zr Ni Os
Ca Zr Ni Os 0 2 - - - 0 1 o o - 0 1 o - o 0 1 - o o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 - - o 1 2 - o - 1 2 o - - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 + o o 2 3 o + o 2 3 o o + 
CaZrOsNi crystallizes in the trigonal R3m space group. Ca(1) is bonded in a single-bond geometry to four equivalent Zr(1), three equivalent Os(1), and one Ni(1) atom. There are three shorter (2.72 Å) and one longer (3.48 Å) Ca(1)-Zr(1) bond length. All Ca(1)-Os(1) bond lengths are 2.70 Å. The Ca(1)-Ni(1) bond length is 0.50 Å. Zr(1) is bonded in a 10-coordinate geometry to four equivalent Ca(1), three equivalent Os(1), and three equivalent Ni(1) atoms. All Zr(1)-Os(1) bond lengths are 2.70 Å. All Zr(1)-Ni(1) bond lengths are 2.70 Å. Os(1) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Zr(1) atoms. Ni(1) is bonded in a single-bond geometry to one Ca(1) and three equivalent Zr(1) atoms.