data_[Sr4Ca4Sc4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.2883]
_cell_length_b [5.8902]
_cell_length_c [17.7178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [SrCaSc]
_chemical_formula_sum '[Sr4 Ca4 Sc4]'
_cell_volume [447.5355]
_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  0.5000  0.3125  1
  Ca  Ca1  2  0.0000  0.0000  0.5000  1
  Ca  Ca2  2  0.0000  0.5000  0.0000  1
  Sc  Sc3  4  0.0000  0.0000  0.1525  1
]