data_BaTc2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.92
_cell_length_b   9.92
_cell_length_c   9.92
_cell_angle_alpha   17.68
_cell_angle_beta   17.68
_cell_angle_gamma   17.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTc2Cl
_chemical_formula_sum   'Ba1 Tc2 Cl1'
_cell_volume   78.71
_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  0.0  0.0  0.65  1.0
  Tc  Tc2  1  0.0  0.0  0.45  1.0
  Tc  Tc3  1  0.0  0.0  0.85  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_BaTc2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   3.05
_cell_length_c   9.92
_cell_angle_alpha   90.0
_cell_angle_beta   100.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTc2Cl
_chemical_formula_sum   'Ba2 Tc4 Cl2'
_cell_volume   157.43
_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  -0.0  0.0  0.35  1.0
  Tc  Tc1  2  -0.0  0.0  0.55  1.0
  Tc  Tc2  2  -0.0  0.0  0.15  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Ba Tc Tc Cl
Ba Tc Tc Cl 0 1 o o o 0 2 o o o 2 3 o o + 