data_YTc2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   5.67
_cell_angle_alpha   105.57
_cell_angle_beta   105.57
_cell_angle_gamma   45.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTc2Cl
_chemical_formula_sum   'Y1 Tc2 Cl1'
_cell_volume   82.3
_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
  Y  Y3  1  0.42  0.0  0.53  1.0
  Tc  Tc1  1  0.82  0.0  0.82  1.0
  Tc  Tc2  1  0.02  0.0  0.88  1.0
  Cl  Cl0  1  0.86  0.0  0.32  1.0

data_YTc2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.61
_cell_length_c   5.67
_cell_angle_alpha   105.57
_cell_angle_beta   90.0
_cell_angle_gamma   112.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTc2Cl
_chemical_formula_sum   'Y1 Tc2 Cl1'
_cell_volume   82.3
_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
  Y  Y0  1  0.0  0.58  0.47  1.0
  Tc  Tc1  1  0.0  0.18  0.18  1.0
  Tc  Tc2  1  0.0  0.98  0.12  1.0
  Cl  Cl3  1  0.0  0.14  0.68  1.0

Y Tc Tc Cl
Y Tc Tc Cl 0 3 - o o 0 3 o o o 0 1 o o o 1 2 + o o 1 3 o o + 1 3 o o o 2 3 - o + 2 3 - o o 