data_BaZrTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   9.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrTc2
_chemical_formula_sum   'Ba1 Zr1 Tc2'
_cell_volume   83.93
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.71  0.0  0.44  1.0
  Tc  Tc2  1  0.71  0.0  0.08  1.0

data_BaZrTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   9.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrTc2
_chemical_formula_sum   'Ba1 Zr1 Tc2'
_cell_volume   83.93
_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
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.71  0.0  0.08  1.0
  Tc  Tc3  1  0.71  0.0  0.44  1.0

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