data_BaSc2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   6.93
_cell_angle_alpha   106.83
_cell_angle_beta   106.83
_cell_angle_gamma   42.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Te
_chemical_formula_sum   'Ba1 Sc2 Te1'
_cell_volume   134.51
_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  0.45  0.0  0.66  1.0
  Sc  Sc1  1  0.06  0.0  0.02  1.0
  Sc  Sc2  1  0.86  0.0  0.67  1.0
  Te  Te3  1  0.9  0.0  0.12  1.0

data_BaSc2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   5.5
_cell_length_c   6.93
_cell_angle_alpha   106.83
_cell_angle_beta   90.0
_cell_angle_gamma   111.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Te
_chemical_formula_sum   'Ba1 Sc2 Te1'
_cell_volume   134.51
_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  0.55  0.34  1.0
  Sc  Sc1  1  0.0  0.14  0.33  1.0
  Sc  Sc2  1  0.0  0.94  0.98  1.0
  Te  Te3  1  0.0  0.1  0.88  1.0

Ba Sc Sc Te