data_KCaZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.52
_cell_length_b   9.52
_cell_length_c   9.52
_cell_angle_alpha   159.12
_cell_angle_beta   159.12
_cell_angle_gamma   29.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaZr
_chemical_formula_sum   'K1 Ca1 Zr1'
_cell_volume   109.61
_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  0.96  1.0
  Ca  Ca0  1  0.0  0.0  0.43  1.0
  Zr  Zr2  1  0.0  0.0  0.02  1.0

data_KCaZr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   9.52
_cell_angle_alpha   90.0
_cell_angle_beta   104.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCaZr
_chemical_formula_sum   'K2 Ca2 Zr2'
_cell_volume   219.23
_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  0.04  1.0
  Ca  Ca1  2  0.0  0.0  0.57  1.0
  Zr  Zr2  2  0.0  0.0  0.98  1.0

K Ca Zr