data_[Li1Sc1Mn2]
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
  Mn  1.5500  1.4000  0.6483
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.0194]
_cell_length_b [3.8082]
_cell_length_c [5.6665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [LiScMn2]
_chemical_formula_sum '[Li1 Sc1 Mn2]'
_cell_volume [65.1548]
_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  0.5000  0.5000  0.5000  1
  Sc  Sc1  1  0.5000  0.5000  0.0000  1
  Mn  Mn2  2  0.0000  0.0000  0.2519  1
]