data_KMgZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   11.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgZr2
_chemical_formula_sum   'K1 Mg1 Zr2'
_cell_volume   116.42
_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  0.17  0.0  0.7  1.0
  Mg  Mg1  1  0.0  0.0  0.36  1.0
  Zr  Zr2  1  0.17  0.0  0.32  1.0
  Zr  Zr3  1  0.0  0.0  0.21  1.0

data_KMgZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   11.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgZr2
_chemical_formula_sum   'K1 Mg1 Zr2'
_cell_volume   116.42
_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  0.17  0.0  0.7  1.0
  Mg  Mg1  1  0.0  0.0  0.36  1.0
  Zr  Zr2  1  0.0  0.0  0.21  1.0
  Zr  Zr3  1  0.17  0.0  0.32  1.0

K Mg Zr Zr
K Mg Zr Zr 0 0 o + o 0 0 + o o 1 2 o o o 1 3 o o o 2 3 o o o 