data_KMg2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   6.92
_cell_angle_alpha   100.09
_cell_angle_beta   100.09
_cell_angle_gamma   37.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Ni
_chemical_formula_sum   'K1 Mg2 Ni1'
_cell_volume   103.17
_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  0.97  0.0  0.83  1.0
  Mg  Mg1  1  0.12  0.0  0.14  1.0
  Mg  Mg2  1  0.27  0.0  0.76  1.0
  Ni  Ni3  1  0.98  0.0  0.27  1.0

data_KMg2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.98
_cell_length_c   6.92
_cell_angle_alpha   100.09
_cell_angle_beta   90.0
_cell_angle_gamma   108.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Ni
_chemical_formula_sum   'K1 Mg2 Ni1'
_cell_volume   103.17
_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  0.03  0.17  1.0
  Mg  Mg1  1  0.0  0.73  0.24  1.0
  Mg  Mg2  1  0.0  0.88  0.86  1.0
  Ni  Ni3  1  0.0  0.02  0.73  1.0

K Mg Mg Ni
K Mg Mg Ni 0 2 + o o 1 3 - o o 