data_KMnSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   3.75
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   92.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnSi2
_chemical_formula_sum   'K1 Mn1 Si2'
_cell_volume   80.01
_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  0.04  0.0  0.73  1.0
  Mn  Mn1  1  0.67  0.88  0.95  1.0
  Si  Si2  1  0.1  0.0  0.87  1.0
  Si  Si3  1  0.43  0.88  0.26  1.0

data_KMnSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   3.75
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   92.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnSi2
_chemical_formula_sum   'K1 Mn1 Si2'
_cell_volume   80.01
_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  0.04  0.0  0.73  1.0
  Mn  Mn1  1  0.67  0.88  0.95  1.0
  Si  Si2  1  0.1  0.0  0.87  1.0
  Si  Si3  1  0.43  0.88  0.26  1.0

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