data_Ca4TcAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4TcAg
_chemical_formula_sum   'Ca4 Tc1 Ag1'
_cell_volume   170.17
_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  0.29  0.29  0.51  1.0
  Ca  Ca2  1  0.29  0.51  0.29  1.0
  Ca  Ca3  1  0.51  0.29  0.29  1.0
  Ca  Ca4  1  0.51  0.51  0.51  1.0
  Tc  Tc5  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.2  0.2  0.2  1.0

data_Ca4TcAg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   15.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4TcAg
_chemical_formula_sum   'Ca12 Tc3 Ag3'
_cell_volume   510.51
_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  9  0.07  0.14  0.64  1.0
  Ca  Ca1  3  0.0  0.0  0.49  1.0
  Tc  Tc2  3  0.0  0.0  0.0  1.0
  Ag  Ag3  3  0.0  0.0  0.8  1.0

Ca Ca Ca Ca Tc Ag
Ca Ca Ca Ca Tc Ag 0 2 o o o 0 1 o o o 0 3 o o o 0 4 o o + 0 5 o o o 1 2 o o o 1 3 o o o 1 4 o + o 1 5 o o o 2 3 o o o 2 4 + o o 2 5 o o o 4 5 o o o 
Ca4TcAg crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), one Tc(1), and one Ag(1) atom. The Ca(1)-Ca(2) bond length is 2.32 Å. Both Ca(1)-Ca(1) bond lengths are 1.34 Å. The Ca(1)-Tc(1) bond length is 2.85 Å. The Ca(1)-Ag(1) bond length is 2.60 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Ag(1) atoms. All Ca(2)-Ag(1) bond lengths are 3.61 Å. Tc(1) is bonded in a distorted trigonal planar geometry to three equivalent Ca(1) and one Ag(1) atom. The Tc(1)-Ag(1) bond length is 3.03 Å. Ag(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), and one Tc(1) atom.