data_CaNiAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiAg
_chemical_formula_sum   'Ca1 Ni1 Ag1'
_cell_volume   68.68
_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  Ca1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.25  0.25  0.25  1.0
  Ag  Ag0  1  0.63  0.63  0.63  1.0

data_CaNiAg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   11.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaNiAg
_chemical_formula_sum   'Ca3 Ni3 Ag3'
_cell_volume   206.03
_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
  Ni  Ni1  3  0.0  0.0  0.75  1.0
  Ag  Ag2  3  0.0  0.0  0.37  1.0

Ca Ni Ag
CaNiAg crystallizes in the trigonal R3m space group. Ca(1) is bonded to four equivalent Ni(1) and three equivalent Ag(1) atoms to form a mixture of distorted corner and edge-sharing CaNi4Ag3 hexagonal pyramids. There are three shorter (2.81 Å) and one longer (2.82 Å) Ca(1)-Ni(1) bond length. All Ca(1)-Ag(1) bond lengths are 2.69 Å. Ni(1) is bonded in a 7-coordinate geometry to four equivalent Ca(1) and three equivalent Ag(1) atoms. All Ni(1)-Ag(1) bond lengths are 2.69 Å. Ag(1) is bonded in a distorted hexagonal planar geometry to three equivalent Ca(1) and three equivalent Ni(1) atoms.