data_ScTeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTeSe
_chemical_formula_sum   'Sc1 Te1 Se1'
_cell_volume   86.8
_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  0.24  1.0
  Te  Te2  1  0.87  0.08  0.26  1.0
  Se  Se1  1  0.0  0.15  0.7  1.0

data_ScTeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTeSe
_chemical_formula_sum   'Sc1 Te1 Se1'
_cell_volume   86.8
_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  0.24  1.0
  Te  Te1  1  0.87  0.08  0.26  1.0
  Se  Se2  1  0.0  0.15  0.7  1.0

Sc Te Se
Sc Te Se 0 1 - o o 0 2 o o o 0 2 o o - 1 2 + o o 1 2 + o - 2 2 + + o 2 2 o + o 2 2 + o o 