data_BaCrTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.41
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCrTc2
_chemical_formula_sum   'Ba1 Cr1 Tc2'
_cell_volume   83.57
_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  0.57  0.71  0.88  1.0
  Cr  Cr1  1  0.0  0.0  0.69  1.0
  Tc  Tc2  1  0.57  0.71  0.67  1.0
  Tc  Tc3  1  0.0  0.0  0.21  1.0

data_BaCrTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.41
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCrTc2
_chemical_formula_sum   'Ba1 Cr1 Tc2'
_cell_volume   83.57
_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  0.57  0.71  0.88  1.0
  Cr  Cr1  1  0.0  0.0  0.69  1.0
  Tc  Tc2  1  0.0  0.0  0.21  1.0
  Tc  Tc3  1  0.57  0.71  0.67  1.0

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