data_BaScTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   7.23
_cell_angle_alpha   142.94
_cell_angle_beta   142.94
_cell_angle_gamma   53.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScTe2
_chemical_formula_sum   'Ba1 Sc1 Te2'
_cell_volume   136.62
_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
  Ba  Ba0  1  0.0  0.3  0.23  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.3  0.0  0.23  1.0
  Te  Te3  1  0.0  0.0  0.46  1.0

data_BaScTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   7.23
_cell_angle_alpha   108.53
_cell_angle_beta   108.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScTe2
_chemical_formula_sum   'Ba1 Sc1 Te2'
_cell_volume   136.62
_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
  Ba  Ba0  1  0.93  0.23  0.93  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.23  0.93  0.93  1.0
  Te  Te3  1  0.46  0.46  0.46  1.0

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