data_[Li2Sc1Mo1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.7643]
_cell_length_b [2.7643]
_cell_length_c [9.6838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Li2ScMo]
_chemical_formula_sum '[Li2 Sc1 Mo1]'
_cell_volume [73.9980]
_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
[
  Li  Li0  1  0.0000  0.0000  0.0075  1
  Li  Li1  1  0.5000  0.5000  0.2656  1
  Sc  Sc2  1  0.5000  0.5000  0.7278  1
  Mo  Mo3  1  0.0000  0.0000  0.4991  1
]