data_Ca2TeOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TeOs
_chemical_formula_sum   'Ca2 Te1 Os1'
_cell_volume   87.08
_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  0.76  0.76  0.76  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.52  0.52  0.52  1.0
  Os  Os2  1  0.28  0.28  0.28  1.0

data_Ca2TeOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca2TeOs
_chemical_formula_sum   'Ca6 Te3 Os3'
_cell_volume   261.23
_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  0.24  1.0
  Te  Te2  3  0.0  0.0  0.48  1.0
  Os  Os3  3  0.0  0.0  0.72  1.0

Ca Ca Te Os
Ca2OsTe crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent Ca(2), six equivalent Os(1), and four equivalent Te(1) atoms to form a mixture of distorted corner and face-sharing CaCa4Te4Os6 tetrahedra. There is one shorter (2.94 Å) and three longer (3.08 Å) Ca(1)-Ca(2) bond lengths. There are three shorter (3.40 Å) and three longer (3.65 Å) Ca(1)-Os(1) bond lengths. There is one shorter (2.94 Å) and three longer (3.08 Å) Ca(1)-Te(1) bond lengths. In the second Ca site, Ca(2) is bonded in a 14-coordinate geometry to four equivalent Ca(1), four equivalent Os(1), and six equivalent Te(1) atoms. There are three shorter (2.95 Å) and one longer (3.37 Å) Ca(2)-Os(1) bond length. There are three shorter (3.40 Å) and three longer (3.65 Å) Ca(2)-Te(1) bond lengths. Os(1) is bonded in a 14-coordinate geometry to four equivalent Ca(2), six equivalent Ca(1), and four equivalent Te(1) atoms. There is one shorter (2.94 Å) and three longer (3.08 Å) Os(1)-Te(1) bond lengths. Te(1) is bonded in a 14-coordinate geometry to four equivalent Ca(1), six equivalent Ca(2), and four equivalent Os(1) atoms.