data_Ca2TcOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   4.83
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   103.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TcOs
_chemical_formula_sum   'Ca2 Tc1 Os1'
_cell_volume   76.5
_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  0.16  0.41  0.38  1.0
  Ca  Ca1  1  0.46  0.41  0.07  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.36  0.0  0.72  1.0

data_Ca2TcOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.83
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   103.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TcOs
_chemical_formula_sum   'Ca2 Tc1 Os1'
_cell_volume   76.5
_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  0.16  0.41  0.38  1.0
  Ca  Ca1  1  0.46  0.41  0.07  1.0
  Tc  Tc2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.36  0.0  0.72  1.0

Ca Ca Tc Os
Ca Ca Tc Os 0 1 - o o 0 1 o o o 1 2 o o o 1 2 + o o 2 3 - o - 2 3 o o - 
Ca2TcOs crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 1-coordinate geometry to two equivalent Ca(2) and one Os(1) atom. There is one shorter (2.12 Å) and one longer (2.35 Å) Ca(1)-Ca(2) bond length. The Ca(1)-Os(1) bond length is 2.74 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent Ca(1), four equivalent Tc(1), and two equivalent Os(1) atoms. There are a spread of Ca(2)-Tc(1) bond distances ranging from 2.39-3.29 Å. There is one shorter (2.74 Å) and one longer (3.40 Å) Ca(2)-Os(1) bond length. Tc(1) is bonded in a 4-coordinate geometry to four equivalent Ca(2) and two equivalent Os(1) atoms. There is one shorter (2.06 Å) and one longer (2.14 Å) Tc(1)-Os(1) bond length. Os(1) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent Ca(2), and two equivalent Tc(1) atoms.