data_CaLaNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaNi4
_chemical_formula_sum   'Ca1 La1 Ni4'
_cell_volume   95.57
_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
  La  La1  1  0.81  0.81  0.81  1.0
  Ni  Ni2  1  0.72  0.72  0.54  1.0
  Ni  Ni3  1  0.72  0.54  0.72  1.0
  Ni  Ni4  1  0.54  0.72  0.72  1.0
  Ni  Ni5  1  0.54  0.54  0.54  1.0

data_CaLaNi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaLaNi4
_chemical_formula_sum   'Ca3 La3 Ni12'
_cell_volume   286.7
_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
  La  La1  3  0.0  0.0  0.19  1.0
  Ni  Ni2  9  0.12  0.06  0.34  1.0
  Ni  Ni3  3  0.0  0.0  0.46  1.0

Ca La Ni Ni Ni Ni
CaLaNi4 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a trigonal pyramidal geometry to one La(1) and three equivalent Ni(1) atoms. The Ca(1)-La(1) bond length is 2.33 Å. All Ca(1)-Ni(1) bond lengths are 2.42 Å. La(1) is bonded in a 7-coordinate geometry to one Ca(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. All La(1)-Ni(1) bond lengths are 2.02 Å. All La(1)-Ni(2) bond lengths are 3.05 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 6-coordinate geometry to three equivalent La(1) and three equivalent Ni(1) atoms. All Ni(2)-Ni(1) bond lengths are 1.63 Å. In the second Ni site, Ni(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ni(2), and two equivalent Ni(1) atoms. Both Ni(1)-Ni(1) bond lengths are 0.94 Å.