data_Ca2TcOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TcOs
_chemical_formula_sum   'Ca2 Tc1 Os1'
_cell_volume   77.18
_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  0.69  0.69  0.69  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.38  0.38  0.38  1.0
  Os  Os2  1  0.07  0.07  0.07  1.0

data_Ca2TcOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   11.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca2TcOs
_chemical_formula_sum   'Ca6 Tc3 Os3'
_cell_volume   231.55
_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  0.31  1.0
  Tc  Tc2  3  0.0  0.0  0.62  1.0
  Os  Os3  3  0.0  0.0  0.93  1.0

Ca Ca Tc Os
Ca Ca Tc Os 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 1 o + + 0 1 + o + 0 1 + + o 1 3 o o o 1 2 o o - 1 2 o - o 1 2 - o o 2 3 o o + 2 3 o + o 2 3 + o o 
Ca2TcOs crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to four equivalent Tc(1) and three equivalent Os(1) atoms. There are three shorter (2.77 Å) and one longer (3.63 Å) Ca(1)-Tc(1) bond length. All Ca(1)-Os(1) bond lengths are 2.81 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to three equivalent Tc(1) and one Os(1) atom. All Ca(2)-Tc(1) bond lengths are 2.81 Å. The Ca(2)-Os(1) bond length is 0.81 Å. Tc(1) is bonded in a 10-coordinate geometry to three equivalent Ca(2), four equivalent Ca(1), and three equivalent Os(1) atoms. All Tc(1)-Os(1) bond lengths are 2.77 Å. Os(1) is bonded in a single-bond geometry to one Ca(2), three equivalent Ca(1), and three equivalent Tc(1) atoms.