data_Ba2ZrPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   6.53
_cell_angle_alpha   137.69
_cell_angle_beta   137.69
_cell_angle_gamma   61.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrPt
_chemical_formula_sum   'Ba2 Zr1 Pt1'
_cell_volume   124.89
_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
  Ba  Ba0  1  0.36  0.0  0.81  1.0
  Ba  Ba1  1  0.0  0.0  0.62  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.0  0.36  0.81  1.0

data_Ba2ZrPt
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   6.53
_cell_angle_alpha   111.15
_cell_angle_beta   111.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrPt
_chemical_formula_sum   'Ba2 Zr1 Pt1'
_cell_volume   124.89
_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
  Ba  Ba0  1  0.62  0.62  0.62  1.0
  Ba  Ba1  1  0.81  0.45  0.45  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.45  0.81  0.45  1.0

Ba Ba Zr Pt
Ba2ZrPt crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one Ba(2), one Zr(1), and three equivalent Pt(1) atoms. The Ba(1)-Ba(2) bond length is 1.64 Å. The Ba(1)-Zr(1) bond length is 3.38 Å. There is one shorter (2.38 Å) and two longer (3.47 Å) Ba(1)-Pt(1) bond lengths. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one Ba(1), one Zr(1), and one Pt(1) atom. The Ba(2)-Zr(1) bond length is 2.50 Å. The Ba(2)-Pt(1) bond length is 1.64 Å. Zr(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Pt(1) atom. The Zr(1)-Pt(1) bond length is 3.38 Å. Pt(1) is bonded in a single-bond geometry to one Ba(2), three equivalent Ba(1), and one Zr(1) atom.