data_[Li4Ca4Mg10Sc2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [10.9773]
_cell_length_b [10.9773]
_cell_length_c [4.2033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Li2Ca2Mg5Sc]
_chemical_formula_sum '[Li4 Ca4 Mg10 Sc2]'
_cell_volume [506.5021]
_cell_formula_units_Z [2]
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  4  0.1180  0.3820  0.0000  1.0
  Ca  Ca1  4  0.1811  0.6811  0.0000  1.0
  Mg  Mg2  8  0.0569  0.2055  0.5000  1.0
  Mg  Mg3  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc4  2  0.0000  0.0000  0.0000  1.0
]