data_YTc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   4.67
_cell_angle_alpha   94.71
_cell_angle_beta   94.71
_cell_angle_gamma   35.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTc2Br
_chemical_formula_sum   'Y1 Tc2 Br1'
_cell_volume   89.37
_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  0.31  0.0  0.33  1.0
  Tc  Tc1  1  0.31  0.0  0.07  1.0
  Tc  Tc2  1  0.32  0.0  0.59  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_YTc2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.67
_cell_length_c   5.78
_cell_angle_alpha   94.71
_cell_angle_beta   107.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTc2Br
_chemical_formula_sum   'Y1 Tc2 Br1'
_cell_volume   89.37
_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  0.33  0.31  1.0
  Tc  Tc1  1  0.0  0.07  0.31  1.0
  Tc  Tc2  1  0.0  0.59  0.32  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Y Tc Tc Br
Y Tc Tc Br 0 1 o o o 0 2 o o o 1 3 o o o 