data_[Mg1Sc3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.2653]
_cell_length_b [5.2652]
_cell_length_c [5.6611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [MgSc3]
_chemical_formula_sum '[Mg1 Sc3]'
_cell_volume [97.3284]
_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
[
  Mg  Mg0  1  0.0000  0.0000  0.0025  1.0
  Sc  Sc1  1  0.0000  0.5000  0.3366  1.0
  Sc  Sc2  1  0.5000  0.0000  0.4960  1.0
  Sc  Sc3  1  0.5000  0.5000  0.8315  1.0
]