data_KMnNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   6.89
_cell_angle_alpha   96.45
_cell_angle_beta   96.45
_cell_angle_gamma   37.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnNi2
_chemical_formula_sum   'K1 Mn1 Ni2'
_cell_volume   77.91
_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
  Mn  Mn1  1  0.69  0.0  0.42  1.0
  Ni  Ni2  1  0.04  0.0  0.5  1.0
  Ni  Ni3  1  0.33  0.0  0.34  1.0

data_KMnNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.33
_cell_length_c   6.89
_cell_angle_alpha   96.45
_cell_angle_beta   90.0
_cell_angle_gamma   108.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnNi2
_chemical_formula_sum   'K1 Mn1 Ni2'
_cell_volume   77.91
_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
  Mn  Mn1  1  0.0  0.31  0.58  1.0
  Ni  Ni2  1  0.0  0.67  0.66  1.0
  Ni  Ni3  1  0.0  0.96  0.5  1.0

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