data_KMnMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   5.3
_cell_angle_alpha   113.86
_cell_angle_beta   113.86
_cell_angle_gamma   24.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnMo2
_chemical_formula_sum   'K1 Mn1 Mo2'
_cell_volume   76.41
_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
  Mn  Mn1  1  0.95  0.0  0.41  1.0
  Mo  Mo2  1  0.93  0.0  0.43  1.0
  Mo  Mo3  1  0.98  0.0  0.39  1.0

data_KMnMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   5.3
_cell_length_c   6.19
_cell_angle_alpha   113.86
_cell_angle_beta   102.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnMo2
_chemical_formula_sum   'K1 Mn1 Mo2'
_cell_volume   76.41
_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
  Mn  Mn1  1  0.0  0.41  0.95  1.0
  Mo  Mo2  1  0.0  0.39  0.98  1.0
  Mo  Mo3  1  0.0  0.43  0.93  1.0

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