data_[Sc2Ge2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.8719]
_cell_length_b [11.5243]
_cell_length_c [3.8443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [ScGeSe2]
_chemical_formula_sum '[Sc2 Ge2 Se4]'
_cell_volume [171.5390]
_cell_formula_units_Z [2]
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  0.0000  0.3513  0.5380  1
  Ge  Ge1  2  0.0000  0.8630  0.9757  1
  Se  Se2  2  0.0000  0.1295  0.9483  1
  Se  Se3  2  0.0000  0.5962  0.5380  1
]