data_[K1Li1Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Li  0.9800  1.4500  0.9000
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.6222]
_cell_length_b [2.6222]
_cell_length_c [10.9734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KLiMo2]
_chemical_formula_sum '[K1 Li1 Mo2]'
_cell_volume [75.4530]
_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  0.5000  0.5000  0.0000  1
  Li  Li1  1  0.5000  0.5000  0.5000  1
  Mo  Mo2  2  0.0000  0.0000  0.2886  1
]