data_BaReTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReTc2
_chemical_formula_sum   'Ba1 Re1 Tc2'
_cell_volume   82.99
_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  0.0  1.0
  Re  Re1  1  0.0  0.0  0.03  1.0
  Tc  Tc2  1  0.61  0.61  0.37  1.0
  Tc  Tc3  1  0.61  0.61  0.68  1.0

data_BaReTc2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaReTc2
_chemical_formula_sum   'Ba2 Re2 Tc4'
_cell_volume   165.99
_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  0.0  1.0
  Re  Re1  2  0.0  0.0  0.03  1.0
  Tc  Tc2  2  0.11  0.5  0.37  1.0
  Tc  Tc3  2  0.11  0.5  0.68  1.0

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