data_Ca2TcAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   3.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TcAs
_chemical_formula_sum   'Ca2 Tc1 As1'
_cell_volume   84.76
_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  0.6  0.19  0.51  1.0
  Ca  Ca2  1  0.6  0.81  0.51  1.0
  Tc  Tc3  1  0.21  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Ca2TcAs
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.43
_cell_length_b   3.02
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   107.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2TcAs
_chemical_formula_sum   'Ca2 Tc1 As1'
_cell_volume   84.76
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.6  0.5  0.19  1.0
  Ca  Ca1  1  0.6  0.5  0.81  1.0
  Tc  Tc2  1  0.21  0.0  0.0  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Ca Ca Tc As
Ca2TcAs crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Tc(1), and two equivalent As(1) atoms. Both Ca(1)-Ca(1) bond lengths are 3.02 Å. There is one shorter (2.05 Å) and one longer (3.38 Å) Ca(1)-Ca(2) bond length. There is one shorter (2.56 Å) and one longer (2.59 Å) Ca(1)-Tc(1) bond length. There is one shorter (3.03 Å) and one longer (3.06 Å) Ca(1)-As(1) bond length. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and two equivalent As(1) atoms. There is one shorter (2.56 Å) and one longer (2.59 Å) Ca(2)-As(1) bond length. Tc(1) is bonded in a 1-coordinate geometry to two equivalent Ca(1) and one As(1) atom. The Tc(1)-As(1) bond length is 1.12 Å. As(1) is bonded in a 1-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and one Tc(1) atom.