data_[La1Mg2Sc1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.2928]
_cell_length_b [4.8763]
_cell_length_c [6.7678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [LaMg2Sc]
_chemical_formula_sum '[La1 Mg2 Sc1]'
_cell_volume [108.6687]
_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
[
  La  La0  1  0.5000  0.5000  0.7522  1
  Mg  Mg1  1  0.0000  0.0000  0.0098  1
  Mg  Mg2  1  0.5000  0.5000  0.2578  1
  Sc  Sc3  1  0.0000  0.0000  0.4802  1
]