data_[Mg4Sc5Pa1]
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
  Pa  1.5000  1.8000  1.0400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3484]
_cell_length_b [3.3484]
_cell_length_c [21.0457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg4Sc5Pa]
_chemical_formula_sum '[Mg4 Sc5 Pa1]'
_cell_volume [235.9590]
_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  2  0.0000  0.0000  0.2051  1
  Mg  Mg1  2  0.0000  0.0000  0.4030  1
  Sc  Sc2  2  0.5000  0.5000  0.1029  1
  Sc  Sc3  2  0.5000  0.5000  0.3056  1
  Sc  Sc4  1  0.5000  0.5000  0.5000  1
  Pa  Pa5  1  0.0000  0.0000  0.0000  1
]