data_KSr2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   3.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSr2Zr
_chemical_formula_sum   'K1 Sr2 Zr1'
_cell_volume   171.26
_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  0.1  0.67  0.91  1.0
  Sr  Sr2  1  0.1  0.33  0.91  1.0
  Zr  Zr3  1  0.19  0.0  0.0  1.0

data_KSr2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   6.78
_cell_length_c   6.78
_cell_angle_alpha   103.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSr2Zr
_chemical_formula_sum   'K1 Sr2 Zr1'
_cell_volume   171.26
_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  0.91  0.1  0.33  1.0
  Sr  Sr2  1  0.91  0.1  0.67  1.0
  Zr  Zr3  1  0.0  0.19  0.0  1.0

K Sr Sr Zr