data_KCa2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   6.84
_cell_angle_alpha   97.6
_cell_angle_beta   97.6
_cell_angle_gamma   31.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Sc
_chemical_formula_sum   'K1 Ca2 Sc1'
_cell_volume   159.68
_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  K2  1  0.91  0.0  0.37  1.0
  Ca  Ca0  1  0.09  0.0  0.11  1.0
  Ca  Ca1  1  0.54  0.0  0.17  1.0
  Sc  Sc3  1  0.36  0.0  0.51  1.0

data_KCa2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   6.69
_cell_length_c   6.84
_cell_angle_alpha   97.6
_cell_angle_beta   90.0
_cell_angle_gamma   105.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Sc
_chemical_formula_sum   'K1 Ca2 Sc1'
_cell_volume   159.68
_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  0.09  0.63  1.0
  Ca  Ca1  1  0.0  0.46  0.83  1.0
  Ca  Ca2  1  0.0  0.91  0.89  1.0
  Sc  Sc3  1  0.0  0.64  0.49  1.0

K Ca Ca Sc