data_BaNaTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   2.88
_cell_angle_alpha   97.47
_cell_angle_beta   97.47
_cell_angle_gamma   126.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaTc2
_chemical_formula_sum   'Ba1 Na1 Tc2'
_cell_volume   83.37
_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  0.76  0.0  0.0  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.96  0.74  0.38  1.0
  Tc  Tc3  1  0.96  0.26  0.38  1.0

data_BaNaTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.44
_cell_length_c   6.13
_cell_angle_alpha   112.8
_cell_angle_beta   97.47
_cell_angle_gamma   103.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaTc2
_chemical_formula_sum   'Ba1 Na1 Tc2'
_cell_volume   83.37
_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  0.76  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.12  0.74  0.7  1.0
  Tc  Tc3  1  0.64  0.26  0.22  1.0

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