data_Ca4Ga3Ni4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   6.88
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Ga3Ni4
_chemical_formula_sum   'Ca4 Ga3 Ni4'
_cell_volume   250.78
_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  0.69  0.31  0.69  1.0
  Ca  Ca1  1  0.31  0.69  0.69  1.0
  Ca  Ca2  1  0.28  0.28  0.28  1.0
  Ca  Ca3  1  0.69  0.69  0.31  1.0
  Ga  Ga4  1  0.97  0.0  0.0  1.0
  Ga  Ga5  1  0.0  0.97  0.0  1.0
  Ga  Ga6  1  0.0  0.0  0.97  1.0
  Ni  Ni7  1  0.15  0.85  0.15  1.0
  Ni  Ni8  1  0.85  0.15  0.15  1.0
  Ni  Ni9  1  0.82  0.82  0.82  1.0
  Ni  Ni10  1  0.15  0.15  0.85  1.0

data_Ca4Ga3Ni4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.24
_cell_length_b   11.24
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4Ga3Ni4
_chemical_formula_sum   'Ca12 Ga9 Ni12'
_cell_volume   752.35
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.08  0.54  0.23  1.0
  Ca  Ca1  3  0.0  0.0  0.28  1.0
  Ga  Ga2  9  0.01  0.02  0.99  1.0
  Ni  Ni3  9  0.1  0.2  0.05  1.0
  Ni  Ni4  3  0.0  0.0  0.82  1.0

Ca Ca Ca Ca Ga Ga Ga Ni Ni Ni Ni
Ca4Ni4Ga3 crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one Ca(2), one Ni(2), and four equivalent Ni(1) atoms. The Ca(1)-Ca(2) bond length is 3.18 Å. The Ca(1)-Ni(2) bond length is 3.08 Å. There are a spread of Ca(1)-Ni(1) bond distances ranging from 3.39-3.60 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1), three equivalent Ni(1), and three equivalent Ga(1) atoms. All Ca(2)-Ni(1) bond lengths are 2.49 Å. All Ca(2)-Ga(1) bond lengths are 1.99 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 1-coordinate geometry to one Ca(2), four equivalent Ca(1), and one Ga(1) atom. The Ni(1)-Ga(1) bond length is 1.79 Å. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Ga(1) atoms. All Ni(2)-Ga(1) bond lengths are 1.16 Å. Ga(1) is bonded in a 2-coordinate geometry to one Ca(2), one Ni(1), one Ni(2), and two equivalent Ga(1) atoms. Both Ga(1)-Ga(1) bond lengths are 0.31 Å.