data_KYSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   6.91
_cell_angle_alpha   150.09
_cell_angle_beta   128.04
_cell_angle_gamma   61.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYSc2
_chemical_formula_sum   'K1 Y1 Sc2'
_cell_volume   128.2
_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  0.87  1.0
  Y  Y3  1  0.0  0.03  0.22  1.0
  Sc  Sc1  1  0.0  0.03  0.69  1.0
  Sc  Sc2  1  0.0  0.0  0.06  1.0

data_KYSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   6.05
_cell_length_c   6.91
_cell_angle_alpha   115.98
_cell_angle_beta   104.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYSc2
_chemical_formula_sum   'K1 Y1 Sc2'
_cell_volume   128.2
_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  0.13  0.13  0.13  1.0
  Y  Y1  1  0.78  0.8  0.8  1.0
  Sc  Sc2  1  0.31  0.33  0.33  1.0
  Sc  Sc3  1  0.94  0.94  0.94  1.0

K Y Sc Sc