data_KSr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11
_cell_length_b   8.11
_cell_length_c   8.11
_cell_angle_alpha   117.1
_cell_angle_beta   117.1
_cell_angle_gamma   117.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSr3
_chemical_formula_sum   'K1 Sr3'
_cell_volume   231.63
_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
  Sr  Sr1  1  0.54  0.0  0.4  1.0
  Sr  Sr2  1  0.46  0.0  0.4  1.0
  Sr  Sr3  1  0.0  0.99  0.4  1.0

data_KSr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   8.11
_cell_length_c   8.11
_cell_angle_alpha   117.1
_cell_angle_beta   99.92
_cell_angle_gamma   99.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSr3
_chemical_formula_sum   'K1 Sr3'
_cell_volume   231.63
_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
  Sr  Sr1  1  0.4  0.4  0.4  1.0
  Sr  Sr2  1  0.4  0.86  0.39  1.0
  Sr  Sr3  1  0.4  0.94  0.39  1.0

K Sr Sr Sr
K Sr Sr Sr 0 0 + + + 0 3 o - o 0 2 o o o 0 1 o o o 1 2 o o o 1 3 + - o 2 3 o - o 3 3 + + + 