data_KSc2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.16
_cell_length_b   11.16
_cell_length_c   11.16
_cell_angle_alpha   17.98
_cell_angle_beta   17.98
_cell_angle_gamma   17.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSc2Ga
_chemical_formula_sum   'K1 Sc2 Ga1'
_cell_volume   115.74
_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
  Sc  Sc2  1  0.0  0.0  0.44  1.0
  Sc  Sc3  1  0.0  0.0  0.5  1.0
  Ga  Ga0  1  0.0  0.0  0.47  1.0

data_KSc2Ga
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.04
_cell_length_b   3.49
_cell_length_c   11.16
_cell_angle_alpha   90.0
_cell_angle_beta   100.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KSc2Ga
_chemical_formula_sum   'K2 Sc4 Ga2'
_cell_volume   231.47
_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  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.0  0.0  0.5  1.0
  Sc  Sc2  2  0.0  0.0  0.56  1.0
  Ga  Ga3  2  0.0  0.0  0.53  1.0

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