data_ScTc2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   4.8
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTc2Se
_chemical_formula_sum   'Sc1 Tc2 Se1'
_cell_volume   69.14
_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  0.0  0.0  1.0
  Tc  Tc2  1  0.14  0.4  0.08  1.0
  Tc  Tc3  1  0.03  0.4  0.37  1.0
  Se  Se1  1  0.59  0.0  0.22  1.0

data_ScTc2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.45
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTc2Se
_chemical_formula_sum   'Sc1 Tc2 Se1'
_cell_volume   69.14
_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  0.0  0.0  1.0
  Tc  Tc1  1  0.86  0.92  0.6  1.0
  Tc  Tc2  1  0.97  0.63  0.6  1.0
  Se  Se3  1  0.41  0.78  0.0  1.0

Sc Tc Tc Se