data_[Sr4Sc8Mo4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Sc  1.3600  1.6000  0.8850
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.2383]
_cell_length_b [7.2383]
_cell_length_c [11.6428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [SrSc2Mo]
_chemical_formula_sum '[Sr4 Sc8 Mo4]'
_cell_volume [610.0000]
_cell_formula_units_Z [4]
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
[
  Sr  Sr0  4  0.0000  0.0000  0.5000  1
  Sc  Sc1  8  0.0000  0.2500  0.1250  1
  Mo  Mo2  4  0.0000  0.0000  0.0000  1
]