data_Ba2TcP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   3.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TcP
_chemical_formula_sum   'Ba2 Tc1 P1'
_cell_volume   109.53
_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  0.65  0.19  0.89  1.0
  Ba  Ba1  1  0.65  0.81  0.89  1.0
  Tc  Tc3  1  0.3  0.0  0.0  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_Ba2TcP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   106.09
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TcP
_chemical_formula_sum   'Ba2 Tc1 P1'
_cell_volume   109.53
_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  0.89  0.65  0.19  1.0
  Ba  Ba1  1  0.89  0.65  0.81  1.0
  Tc  Tc2  1  0.0  0.3  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0

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