data_BaGaTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   6.36
_cell_angle_alpha   107.8
_cell_angle_beta   107.8
_cell_angle_gamma   57.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaTc2
_chemical_formula_sum   'Ba1 Ga1 Tc2'
_cell_volume   100.6
_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  0.81  0.0  0.98  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.36  0.0  0.7  1.0
  Tc  Tc3  1  0.26  0.0  0.26  1.0

data_BaGaTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.47
_cell_length_c   6.36
_cell_angle_alpha   107.8
_cell_angle_beta   90.0
_cell_angle_gamma   118.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaTc2
_chemical_formula_sum   'Ba1 Ga1 Tc2'
_cell_volume   100.6
_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  0.19  0.02  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.0  0.64  0.3  1.0
  Tc  Tc3  1  0.0  0.74  0.74  1.0

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