data_[Sc28Ga4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7955]
_cell_length_b [12.7225]
_cell_length_c [22.6682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc7GaSe5]
_chemical_formula_sum '[Sc28 Ga4 Se20]'
_cell_volume [1094.6089]
_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
[
  Sc  Sc0  8  0.0000  0.1386  0.5370  1
  Sc  Sc1  8  0.0000  0.3121  0.1809  1
  Sc  Sc2  8  0.0000  0.4024  0.6225  1
  Sc  Sc3  4  0.0000  0.0318  0.2500  1
  Ga  Ga4  4  0.0000  0.3074  0.7500  1
  Se  Se5  8  0.0000  0.0506  0.6431  1
  Se  Se6  8  0.0000  0.2225  0.0732  1
  Se  Se7  4  0.0000  0.5000  0.0000  1
]