data_Ba2ScTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   7.28
_cell_length_c   7.28
_cell_angle_alpha   38.3
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScTe
_chemical_formula_sum   'Ba2 Sc1 Te1'
_cell_volume   162.57
_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  0.0  0.32  1.0
  Ba  Ba1  1  0.47  0.0  0.26  1.0
  Sc  Sc2  1  0.0  0.0  0.57  1.0
  Te  Te3  1  0.47  0.0  0.25  1.0

data_Ba2ScTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.78
_cell_length_b   4.95
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   109.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScTe
_chemical_formula_sum   'Ba2 Sc1 Te1'
_cell_volume   162.57
_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  0.68  0.0  0.68  1.0
  Ba  Ba1  1  0.74  0.47  0.74  1.0
  Sc  Sc2  1  0.43  0.0  0.43  1.0
  Te  Te3  1  0.75  0.47  0.75  1.0

Ba Ba Sc Te