data_Ca2PtBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2PtBr
_chemical_formula_sum   'Ca2 Pt1 Br1'
_cell_volume   97.25
_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  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.47  0.47  0.47  1.0
  Pt  Pt3  1  0.82  0.82  0.82  1.0
  Br  Br0  1  0.65  0.65  0.65  1.0

data_Ca2PtBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca2PtBr
_chemical_formula_sum   'Ca6 Pt3 Br3'
_cell_volume   291.74
_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
  Ca  Ca1  3  0.0  0.0  0.53  1.0
  Pt  Pt2  3  0.0  0.0  0.18  1.0
  Br  Br3  3  0.0  0.0  0.35  1.0

Ca Ca Pt Br
Ca Ca Pt Br 0 2 - - - 1 3 o o o 2 3 o o o 
Ca2PtBr crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Pt(1) and three equivalent Br(1) atoms to form distorted CaPtBr3 trigonal pyramids that share  a cornercorner with one Br(1)Ca4Pt trigonal bipyramid, corners with three equivalent Pt(1)Ca4Br trigonal bipyramids, and corners with six equivalent Ca(1)PtBr3 trigonal pyramids. The Ca(1)-Pt(1) bond length is 2.21 Å. All Ca(1)-Br(1) bond lengths are 2.99 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to three equivalent Pt(1) and one Br(1) atom. All Ca(2)-Pt(1) bond lengths are 2.99 Å. The Ca(2)-Br(1) bond length is 2.21 Å. Pt(1) is bonded to one Ca(1), three equivalent Ca(2), and one Br(1) atom to form distorted PtCa4Br trigonal bipyramids that share corners with six equivalent Pt(1)Ca4Br trigonal bipyramids, corners with three equivalent Ca(1)PtBr3 trigonal pyramids, and edges with three equivalent Br(1)Ca4Pt trigonal bipyramids. The Pt(1)-Br(1) bond length is 2.21 Å. Br(1) is bonded to one Ca(2), three equivalent Ca(1), and one Pt(1) atom to form distorted BrCa4Pt trigonal bipyramids that share corners with six equivalent Br(1)Ca4Pt trigonal bipyramids,  a cornercorner with one Ca(1)PtBr3 trigonal pyramid, and edges with three equivalent Pt(1)Ca4Br trigonal bipyramids.