data_ScIn2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   4.73
_cell_angle_alpha   114.3
_cell_angle_beta   114.3
_cell_angle_gamma   36.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIn2Tc
_chemical_formula_sum   'Sc1 In2 Tc1'
_cell_volume   79.33
_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
  Sc  Sc2  1  0.46  0.0  0.26  1.0
  In  In0  1  0.34  0.0  0.22  1.0
  In  In1  1  0.41  0.0  0.05  1.0
  Tc  Tc3  1  0.05  0.0  0.14  1.0

data_ScIn2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.73
_cell_length_c   5.57
_cell_angle_alpha   114.3
_cell_angle_beta   108.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIn2Tc
_chemical_formula_sum   'Sc1 In2 Tc1'
_cell_volume   79.33
_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
  Sc  Sc0  1  0.0  0.26  0.46  1.0
  In  In1  1  0.0  0.05  0.41  1.0
  In  In2  1  0.0  0.22  0.34  1.0
  Tc  Tc3  1  0.0  0.14  0.05  1.0

Sc In In Tc
Sc In In Tc 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o o 