data_TcAg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcAg2Se
_chemical_formula_sum   'Tc1 Ag2 Se1'
_cell_volume   69.81
_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
  Tc  Tc3  1  0.0  0.0  0.67  1.0
  Ag  Ag0  1  0.81  0.81  0.02  1.0
  Ag  Ag1  1  0.81  0.81  0.31  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TcAg2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcAg2Se
_chemical_formula_sum   'Tc2 Ag4 Se2'
_cell_volume   139.61
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Tc  Tc0  2  0.0  0.0  0.67  1.0
  Ag  Ag1  2  0.31  0.5  0.02  1.0
  Ag  Ag2  2  0.31  0.5  0.31  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Tc Ag Ag Se
Tc Ag Ag Se 0 2 - - o 0 1 - - + 0 3 o o + 1 3 + + o 1 2 o o o 