data_Ca2NbPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbPt
_chemical_formula_sum   'Ca2 Nb1 Pt1'
_cell_volume   106.95
_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  0.43  1.0
  Ca  Ca1  1  0.72  0.72  0.81  1.0
  Nb  Nb2  1  0.0  0.0  0.17  1.0
  Pt  Pt3  1  0.72  0.72  0.3  1.0

data_Ca2NbPt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2NbPt
_chemical_formula_sum   'Ca4 Nb2 Pt2'
_cell_volume   213.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.43  1.0
  Ca  Ca1  2  0.22  0.5  0.81  1.0
  Nb  Nb2  2  0.0  0.0  0.17  1.0
  Pt  Pt3  2  0.22  0.5  0.3  1.0

Ca Ca Nb Pt
Ca Ca Nb Pt 0 3 - - o 0 1 - - o 1 1 + o o 1 1 o + o 1 2 + + + 2 3 - - o 
Ca2NbPt crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Ca(2) and one Pt(1) atom. The Ca(1)-Ca(2) bond length is 3.68 Å. The Ca(1)-Pt(1) bond length is 1.83 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one Ca(1), four equivalent Ca(2), and one Nb(1) atom. All Ca(2)-Ca(2) bond lengths are 3.43 Å. The Ca(2)-Nb(1) bond length is 3.60 Å. Nb(1) is bonded in a distorted single-bond geometry to one Ca(2) and one Pt(1) atom. The Nb(1)-Pt(1) bond length is 1.79 Å. Pt(1) is bonded in a 2-coordinate geometry to one Ca(1) and one Nb(1) atom.