data_KMn2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   2.81
_cell_angle_alpha   103.44
_cell_angle_beta   103.44
_cell_angle_gamma   114.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMn2Si
_chemical_formula_sum   'K1 Mn2 Si1'
_cell_volume   77.14
_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  0.13  0.0  0.0  1.0
  Mn  Mn1  1  0.96  0.58  0.27  1.0
  Mn  Mn2  1  0.96  0.42  0.27  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_KMn2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   5.65
_cell_length_c   5.77
_cell_angle_alpha   118.96
_cell_angle_beta   103.44
_cell_angle_gamma   91.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMn2Si
_chemical_formula_sum   'K1 Mn2 Si1'
_cell_volume   77.14
_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  0.13  1.0
  Mn  Mn1  1  0.7  0.42  0.39  1.0
  Mn  Mn2  1  0.85  0.58  0.54  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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