data_KBaSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   3.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaSc2
_chemical_formula_sum   'K1 Ba1 Sc2'
_cell_volume   152.59
_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
  K  K1  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.58  0.0  0.0  1.0
  Sc  Sc2  1  0.79  0.97  0.8  1.0
  Sc  Sc3  1  0.79  0.03  0.8  1.0

data_KBaSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   6.93
_cell_length_c   6.93
_cell_angle_alpha   117.86
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaSc2
_chemical_formula_sum   'K1 Ba1 Sc2'
_cell_volume   152.59
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.0  0.58  0.0  1.0
  Sc  Sc2  1  0.8  0.79  0.03  1.0
  Sc  Sc3  1  0.8  0.79  0.97  1.0

K Ba Sc Sc