data_BaSc2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.11
_cell_length_b   10.11
_cell_length_c   10.11
_cell_angle_alpha   22.57
_cell_angle_beta   22.57
_cell_angle_gamma   22.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Te
_chemical_formula_sum   'Ba1 Sc2 Te1'
_cell_volume   133.5
_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  0.77  1.0
  Sc  Sc1  1  0.0  0.0  0.46  1.0
  Sc  Sc2  1  0.0  0.0  0.08  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

data_BaSc2Te
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.85
_cell_length_b   3.96
_cell_length_c   10.11
_cell_angle_alpha   90.0
_cell_angle_beta   103.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaSc2Te
_chemical_formula_sum   'Ba2 Sc4 Te2'
_cell_volume   266.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.23  1.0
  Sc  Sc1  2  0.0  0.0  0.54  1.0
  Sc  Sc2  2  0.0  0.0  0.92  1.0
  Te  Te3  2  0.0  0.0  0.0  1.0

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