data_KGaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   7.24
_cell_angle_alpha   102.22
_cell_angle_beta   102.22
_cell_angle_gamma   52.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KGaSi2
_chemical_formula_sum   'K1 Ga1 Si2'
_cell_volume   99.8
_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  0.23  0.0  0.66  1.0
  Ga  Ga0  1  0.91  0.0  0.2  1.0
  Si  Si2  1  0.84  0.0  0.22  1.0
  Si  Si3  1  0.65  0.0  0.49  1.0

data_KGaSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   4.22
_cell_length_c   7.24
_cell_angle_alpha   102.22
_cell_angle_beta   90.0
_cell_angle_gamma   116.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KGaSi2
_chemical_formula_sum   'K1 Ga1 Si2'
_cell_volume   99.8
_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  0.77  0.34  1.0
  Ga  Ga1  1  0.0  0.09  0.8  1.0
  Si  Si2  1  0.0  0.16  0.78  1.0
  Si  Si3  1  0.0  0.35  0.51  1.0

K Ga Si Si
K Ga Si Si 0 3 - o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 