data_BaRe2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.52
_cell_length_b   10.52
_cell_length_c   10.52
_cell_angle_alpha   15.93
_cell_angle_beta   15.93
_cell_angle_gamma   15.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2Tc
_chemical_formula_sum   'Ba1 Re2 Tc1'
_cell_volume   76.59
_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  0.58  1.0
  Re  Re1  1  0.0  0.0  0.28  1.0
  Re  Re2  1  0.0  0.0  0.89  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

data_BaRe2Tc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.05
_cell_length_b   2.92
_cell_length_c   10.52
_cell_angle_alpha   90.0
_cell_angle_beta   99.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaRe2Tc
_chemical_formula_sum   'Ba2 Re4 Tc2'
_cell_volume   153.18
_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  0.42  1.0
  Tc  Tc1  2  0.0  0.0  0.0  1.0
  Re  Re2  2  0.0  0.0  0.11  1.0
  Re  Re3  2  0.0  0.0  0.72  1.0

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