data_BaReTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   6.48
_cell_angle_alpha   101.92
_cell_angle_beta   101.92
_cell_angle_gamma   37.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReTc2
_chemical_formula_sum   'Ba1 Re1 Tc2'
_cell_volume   89.92
_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  0.86  0.0  0.16  1.0
  Tc  Tc2  1  0.66  0.0  0.28  1.0
  Tc  Tc3  1  0.05  0.0  0.05  1.0

data_BaReTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.82
_cell_length_c   6.48
_cell_angle_alpha   101.92
_cell_angle_beta   90.0
_cell_angle_gamma   108.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReTc2
_chemical_formula_sum   'Ba1 Re1 Tc2'
_cell_volume   89.92
_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  0.14  0.84  1.0
  Tc  Tc2  1  0.0  0.34  0.72  1.0
  Tc  Tc3  1  0.0  0.95  0.95  1.0

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