data_BaSiTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   6.5
_cell_angle_alpha   108.65
_cell_angle_beta   108.65
_cell_angle_gamma   59.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSiTc2
_chemical_formula_sum   'Ba1 Si1 Tc2'
_cell_volume   95.89
_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  0.52  0.0  0.01  1.0
  Si  Si1  1  0.97  0.0  0.42  1.0
  Tc  Tc2  1  0.0  0.0  0.05  1.0
  Tc  Tc3  1  0.08  0.0  0.58  1.0

data_BaSiTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.29
_cell_length_c   6.5
_cell_angle_alpha   108.65
_cell_angle_beta   90.0
_cell_angle_gamma   119.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSiTc2
_chemical_formula_sum   'Ba1 Si1 Tc2'
_cell_volume   95.89
_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  0.48  0.99  1.0
  Si  Si1  1  0.0  0.03  0.58  1.0
  Tc  Tc2  1  0.0  0.92  0.42  1.0
  Tc  Tc3  1  0.0  1.0  0.95  1.0

Ba Si Tc Tc
Ba Si Tc Tc 0 2 o o o 0 2 + o o 1 3 + o o 1 2 + o o 