data_Ca2TcSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   134.5
_cell_angle_beta   130.3
_cell_angle_gamma   69.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TcSb
_chemical_formula_sum   'Ca2 Tc1 Sb1'
_cell_volume   91.96
_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  0.15  0.0  0.19  1.0
  Ca  Ca1  1  0.0  0.34  0.38  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.0  0.57  1.0

data_Ca2TcSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   4.68
_cell_length_c   5.57
_cell_angle_alpha   114.85
_cell_angle_beta   112.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TcSb
_chemical_formula_sum   'Ca2 Tc1 Sb1'
_cell_volume   91.96
_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  0.0  0.19  0.04  1.0
  Ca  Ca1  1  0.66  0.04  0.04  1.0
  Tc  Tc2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.57  0.57  1.0

Ca Ca Tc Sb
Ca Ca Tc Sb 0 2 o o o 0 1 o o o 0 3 o o o 0 3 o o - 1 2 o o o 1 3 o o o 1 3 o + o 2 3 o o - 
Ca2TcSb crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Tc(1) and two equivalent Sb(1) atoms. The Ca(1)-Tc(1) bond length is 0.82 Å. There is one shorter (2.74 Å) and one longer (3.72 Å) Ca(1)-Sb(1) bond length. In the second Ca site, Ca(2) is bonded in a 1-coordinate geometry to one Tc(1) and two equivalent Sb(1) atoms. The Ca(2)-Tc(1) bond length is 1.56 Å. There is one shorter (2.73 Å) and one longer (3.04 Å) Ca(2)-Sb(1) bond length. Tc(1) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), and one Sb(1) atom. The Tc(1)-Sb(1) bond length is 2.40 Å. Sb(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and one Tc(1) atom.