data_KScIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.88
_cell_length_b   7.88
_cell_length_c   7.88
_cell_angle_alpha   152.74
_cell_angle_beta   152.74
_cell_angle_gamma   38.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScIn
_chemical_formula_sum   'K1 Sc1 In1'
_cell_volume   102.53
_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  0.16  1.0
  Sc  Sc2  1  0.0  0.0  0.26  1.0
  In  In0  1  0.0  0.0  0.43  1.0

data_KScIn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   109.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KScIn
_chemical_formula_sum   'K2 Sc2 In2'
_cell_volume   205.07
_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
  K  K0  2  0.16  0.0  0.16  1.0
  Sc  Sc1  2  0.26  0.0  0.26  1.0
  In  In2  2  0.43  0.0  0.43  1.0

K Sc In
K Sc In 0 1 o o o 1 2 o o o 