data_KTaMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   3.48
_cell_length_c   8.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTaMn2
_chemical_formula_sum   'K1 Ta1 Mn2'
_cell_volume   80.97
_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  0.49  1.0
  Ta  Ta3  1  0.4  0.74  0.27  1.0
  Mn  Mn1  1  0.4  0.74  0.97  1.0
  Mn  Mn2  1  0.0  0.0  0.76  1.0

data_KTaMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   3.48
_cell_length_c   8.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTaMn2
_chemical_formula_sum   'K1 Ta1 Mn2'
_cell_volume   80.97
_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  0.49  1.0
  Ta  Ta1  1  0.4  0.74  0.27  1.0
  Mn  Mn2  1  0.0  0.0  0.76  1.0
  Mn  Mn3  1  0.4  0.74  0.97  1.0

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