data_BaYTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   3.48
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYTc2
_chemical_formula_sum   'Ba1 Y1 Tc2'
_cell_volume   109.34
_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
  Ba  Ba0  1  0.74  0.74  0.27  1.0
  Y  Y3  1  0.0  0.0  0.77  1.0
  Tc  Tc1  1  0.0  0.0  0.98  1.0
  Tc  Tc2  1  0.74  0.74  0.56  1.0

data_BaYTc2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   9.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaYTc2
_chemical_formula_sum   'Ba2 Y2 Tc4'
_cell_volume   218.68
_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
  Ba  Ba0  2  0.24  0.5  0.27  1.0
  Y  Y1  2  0.0  0.0  0.77  1.0
  Tc  Tc2  2  0.0  0.0  0.98  1.0
  Tc  Tc3  2  0.24  0.5  0.56  1.0

Ba Y Tc Tc
Ba Y Tc Tc 0 2 + + - 0 3 o o o 1 3 - - o 1 2 o o o 