data_K2MnSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   3.66
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   96.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2MnSi
_chemical_formula_sum   'K2 Mn1 Si1'
_cell_volume   105.11
_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  0.72  0.83  0.89  1.0
  K  K1  1  0.93  0.0  0.11  1.0
  Mn  Mn2  1  0.17  0.83  0.87  1.0
  Si  Si3  1  0.73  0.0  0.15  1.0

data_K2MnSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   3.66
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   96.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2MnSi
_chemical_formula_sum   'K2 Mn1 Si1'
_cell_volume   105.11
_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  0.72  0.83  0.89  1.0
  K  K1  1  0.93  0.0  0.11  1.0
  Mn  Mn2  1  0.17  0.83  0.87  1.0
  Si  Si3  1  0.73  0.0  0.15  1.0

K K Mn Si
K K Mn Si 0 2 o o o 0 2 + o o 1 3 o o o 