data_KTaMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   2.86
_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   78.03
_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  0.0  1.0
  Ta  Ta3  1  0.61  0.61  0.0  1.0
  Mn  Mn1  1  0.0  0.61  0.43  1.0
  Mn  Mn2  1  0.61  0.0  0.43  1.0

data_KTaMn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   2.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTaMn2
_chemical_formula_sum   'K2 Ta2 Mn4'
_cell_volume   156.06
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.11  0.5  -0.0  1.0
  Mn  Mn2  4  0.31  0.31  0.43  1.0

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