data_BaSr2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   126.97
_cell_angle_beta   126.97
_cell_angle_gamma   78.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Tc
_chemical_formula_sum   'Ba1 Sr2 Tc1'
_cell_volume   142.67
_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  0.74  0.38  1.0
  Sr  Sr1  1  0.0  0.0  0.0  1.0
  Sr  Sr2  1  0.74  0.0  0.38  1.0
  Tc  Tc3  1  0.0  0.0  0.76  1.0

data_BaSr2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   6.13
_cell_angle_alpha   116.52
_cell_angle_beta   116.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Tc
_chemical_formula_sum   'Ba1 Sr2 Tc1'
_cell_volume   142.67
_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  0.64  0.38  0.64  1.0
  Sr  Sr1  1  0.0  0.0  0.0  1.0
  Sr  Sr2  1  0.38  0.64  0.64  1.0
  Tc  Tc3  1  0.76  0.76  0.76  1.0

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