data_BaTc2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   135.73
_cell_angle_beta   135.73
_cell_angle_gamma   64.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTc2Se
_chemical_formula_sum   'Ba1 Tc2 Se1'
_cell_volume   89.2
_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  0.83  1.0
  Tc  Tc2  1  0.15  0.0  0.41  1.0
  Tc  Tc3  1  0.0  0.15  0.41  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_BaTc2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   122.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTc2Se
_chemical_formula_sum   'Ba2 Tc4 Se2'
_cell_volume   178.4
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.17  0.0  0.17  1.0
  Tc  Tc1  4  0.16  0.43  0.74  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

Ba Tc Tc Se