data_KYMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYMn2
_chemical_formula_sum   'K1 Y1 Mn2'
_cell_volume   113.46
_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
  Y  Y3  1  0.0  0.0  0.08  1.0
  Mn  Mn1  1  0.59  0.0  0.7  1.0
  Mn  Mn2  1  0.59  0.0  0.46  1.0

data_KYMn2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KYMn2
_chemical_formula_sum   'K1 Y1 Mn2'
_cell_volume   113.55
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Y  Y1  1  0.0  0.0  0.08  1.0
  Mn  Mn2  1  0.59  0.0  0.46  1.0
  Mn  Mn3  1  0.59  0.0  0.7  1.0

K Y Mn Mn
K Y Mn Mn 0 1 o o o 2 3 o o o 