data_ScTeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   6.01
_cell_angle_alpha   108.61
_cell_angle_beta   108.61
_cell_angle_gamma   27.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTeCl2
_chemical_formula_sum   'Sc1 Te1 Cl2'
_cell_volume   124.7
_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  0.0  0.0  0.0  1.0
  Te  Te3  1  0.73  0.0  0.84  1.0
  Cl  Cl0  1  0.49  0.0  0.63  1.0
  Cl  Cl1  1  0.98  0.0  0.05  1.0

data_ScTeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   6.01
_cell_length_c   6.92
_cell_angle_alpha   108.61
_cell_angle_beta   103.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTeCl2
_chemical_formula_sum   'Sc1 Te1 Cl2'
_cell_volume   124.7
_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
  Te  Te1  1  0.0  0.84  0.73  1.0
  Cl  Cl2  1  0.0  0.05  0.98  1.0
  Cl  Cl3  1  0.0  0.63  0.49  1.0

Sc Te Cl Cl
Sc Te Cl Cl 0 3 - o o 0 1 - o - 1 2 o o o 1 3 o o + 