data_KMg2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   11.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Mo
_chemical_formula_sum   'K1 Mg2 Mo1'
_cell_volume   94.88
_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
  Mg  Mg1  1  0.91  0.0  0.39  1.0
  Mg  Mg2  1  0.91  0.0  0.67  1.0
  Mo  Mo3  1  0.0  0.0  0.53  1.0

data_KMg2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   11.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Mo
_chemical_formula_sum   'K1 Mg2 Mo1'
_cell_volume   94.88
_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
  Mg  Mg1  1  0.91  0.0  0.39  1.0
  Mg  Mg2  1  0.91  0.0  0.67  1.0
  Mo  Mo3  1  0.0  0.0  0.53  1.0

K Mg Mg Mo
K Mg Mg Mo 0 0 o + o 0 0 + o o 1 3 + o o 2 3 + o o 