data_[Ba4Mg2Sc2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.7221]
_cell_length_b [3.9749]
_cell_length_c [14.2837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ba2MgSc]
_chemical_formula_sum '[Ba4 Mg2 Sc2]'
_cell_volume [324.8822]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.9090  1
  Ba  Ba1  2  0.5000  0.0000  0.5860  1
  Mg  Mg2  2  0.0000  0.0000  0.1935  1
  Sc  Sc3  2  0.5000  0.0000  0.3045  1
]