data_KMn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.92
_cell_length_c   8.32
_cell_angle_alpha   90.0
_cell_angle_beta   96.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMn2B
_chemical_formula_sum   'K1 Mn2 B1'
_cell_volume   67.16
_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  K1  1  0.55  0.0  0.14  1.0
  Mn  Mn2  1  0.91  0.46  0.15  1.0
  Mn  Mn3  1  0.97  0.46  0.12  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_KMn2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   2.92
_cell_length_c   8.32
_cell_angle_alpha   90.0
_cell_angle_beta   96.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMn2B
_chemical_formula_sum   'K1 Mn2 B1'
_cell_volume   67.16
_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  0.55  0.0  0.14  1.0
  Mn  Mn1  1  0.91  0.46  0.15  1.0
  Mn  Mn2  1  0.97  0.46  0.12  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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