data_Ca2TaPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaPt
_chemical_formula_sum   'Ca2 Ta1 Pt1'
_cell_volume   106.08
_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  0.72  0.72  0.51  1.0
  Ca  Ca1  1  0.0  0.0  0.84  1.0
  Ta  Ta3  1  0.0  0.0  0.1  1.0
  Pt  Pt2  1  0.72  0.72  0.01  1.0

data_Ca2TaPt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2TaPt
_chemical_formula_sum   'Ca4 Ta2 Pt2'
_cell_volume   212.15
_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  0.84  1.0
  Ca  Ca1  2  0.22  0.5  0.51  1.0
  Ta  Ta2  2  0.0  0.0  0.1  1.0
  Pt  Pt3  2  0.22  0.5  0.01  1.0

Ca Ca Ta Pt
Ca2TaPt crystallizes in the monoclinic Cm 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), four equivalent Ca(1), and one Ta(1) atom. The Ca(1)-Ca(2) bond length is 3.28 Å. All Ca(1)-Ca(1) bond lengths are 3.44 Å. The Ca(1)-Ta(1) bond length is 3.91 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Ca(1) and one Pt(1) atom. The Ca(2)-Pt(1) bond length is 2.03 Å. Ta(1) is bonded in a distorted single-bond geometry to one Ca(1) and one Pt(1) atom. The Ta(1)-Pt(1) bond length is 1.60 Å. Pt(1) is bonded in a 2-coordinate geometry to one Ca(2) and one Ta(1) atom.