data_Ba2ReTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   3.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   122.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ReTc
_chemical_formula_sum   'Ba2 Re1 Tc1'
_cell_volume   99.95
_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  0.51  0.75  0.5  1.0
  Ba  Ba1  1  0.51  0.25  0.5  1.0
  Re  Re2  1  0.02  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

data_Ba2ReTc
_symmetry_space_group_name_H-M   Pm
_cell_length_a   6.04
_cell_length_b   3.01
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   118.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2ReTc
_chemical_formula_sum   'Ba2 Re1 Tc1'
_cell_volume   99.95
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.25  0.5  0.74  1.0
  Ba  Ba1  1  0.75  0.5  0.24  1.0
  Tc  Tc2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.98  1.0

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