data_[Sc4Sb2P1Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Sb  2.0500  1.4500  0.8300
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8593]
_cell_length_b [3.9546]
_cell_length_c [6.9849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sc4Sb2PSe]
_chemical_formula_sum '[Sc4 Sb2 P1 Se1]'
_cell_volume [179.1606]
_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
[
  Sc  Sc0  2  0.2536  0.0000  0.7293  1.0
  Sc  Sc1  2  0.2680  0.5000  0.2768  1.0
  Sb  Sb2  1  0.0000  0.0000  0.0000  1.0
  Sb  Sb3  1  0.5000  0.5000  0.0000  1.0
  P  P4  1  0.5000  0.0000  0.5000  1.0
  Se  Se5  1  0.0000  0.5000  0.5000  1.0
]