data_KLaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   7.93
_cell_angle_alpha   123.73
_cell_angle_beta   123.73
_cell_angle_gamma   41.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaSi2
_chemical_formula_sum   'K1 La1 Si2'
_cell_volume   139.41
_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
  La  La1  1  0.04  0.0  0.19  1.0
  Si  Si2  1  0.22  0.0  0.77  1.0
  Si  Si3  1  0.87  0.0  0.61  1.0

data_KLaSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   5.76
_cell_length_c   6.73
_cell_angle_alpha   78.33
_cell_angle_beta   72.49
_cell_angle_gamma   69.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaSi2
_chemical_formula_sum   'K1 La1 Si2'
_cell_volume   139.41
_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
  La  La1  1  0.0  0.85  0.19  1.0
  Si  Si2  1  0.0  0.26  0.61  1.0
  Si  Si3  1  0.0  0.45  0.77  1.0

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