data_BaCrTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   6.44
_cell_angle_alpha   103.27
_cell_angle_beta   103.27
_cell_angle_gamma   39.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCrTc2
_chemical_formula_sum   'Ba1 Cr1 Tc2'
_cell_volume   86.28
_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  0.6  0.0  0.12  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.22  0.0  0.43  1.0
  Tc  Tc3  1  0.97  0.0  0.82  1.0

data_BaCrTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.66
_cell_length_c   6.44
_cell_angle_alpha   103.27
_cell_angle_beta   90.0
_cell_angle_gamma   109.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCrTc2
_chemical_formula_sum   'Ba1 Cr1 Tc2'
_cell_volume   86.28
_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  0.4  0.88  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.0  0.03  0.18  1.0
  Tc  Tc3  1  0.0  0.78  0.57  1.0

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