data_KScGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   4.2
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScGa2
_chemical_formula_sum   'K1 Sc1 Ga2'
_cell_volume   101.18
_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  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.82  1.0
  Ga  Ga0  1  0.58  0.1  0.14  1.0
  Ga  Ga1  1  0.58  0.1  0.49  1.0

data_KScGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.2
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScGa2
_chemical_formula_sum   'K1 Sc1 Ga2'
_cell_volume   101.18
_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
  Sc  Sc1  1  0.0  0.0  0.82  1.0
  Ga  Ga2  1  0.58  0.1  0.14  1.0
  Ga  Ga3  1  0.58  0.1  0.49  1.0

K Sc Ga Ga
K Sc Ga Ga 0 1 o o - 0 2 - o o 1 3 o o o 1 3 - o o 2 3 o o o 3 3 + o o 