data_[Sc3Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.4030]
_cell_length_b [3.4226]
_cell_length_c [8.3951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Sc3Se]
_chemical_formula_sum '[Sc3 Se1]'
_cell_volume [97.7779]
_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  1  0.0000  0.5000  0.4721  1
  Sc  Sc1  1  0.5000  0.0000  0.7302  1
  Sc  Sc2  1  0.5000  0.5000  0.1401  1
  Se  Se3  1  0.0000  0.0000  0.9909  1
]