data_Sc2TcSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.43
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   92.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TcSe
_chemical_formula_sum   'Sc2 Tc1 Se1'
_cell_volume   72.27
_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  0.54  0.71  0.6  1.0
  Sc  Sc1  1  0.6  0.71  0.64  1.0
  Tc  Tc3  1  0.88  0.0  0.12  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_Sc2TcSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   3.43
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   92.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TcSe
_chemical_formula_sum   'Sc2 Tc1 Se1'
_cell_volume   72.27
_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  0.54  0.71  0.6  1.0
  Sc  Sc1  1  0.6  0.71  0.64  1.0
  Tc  Tc2  1  0.88  0.0  0.12  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Sc Sc Tc Se
Sc Sc Tc Se 0 1 o o o 2 3 + o o 