data_[Sc2Cu2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.3461]
_cell_length_b [3.9156]
_cell_length_c [6.7409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ScCuSe2]
_chemical_formula_sum '[Sc2 Cu2 Se4]'
_cell_volume [167.4867]
_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  1  0.0000  0.0000  0.0000  1.0
  Sc  Sc1  1  0.0000  0.5000  0.5000  1.0
  Cu  Cu2  2  0.3745  0.5000  0.8371  1.0
  Se  Se3  2  0.2403  0.5000  0.1748  1.0
  Se  Se4  2  0.2449  0.0000  0.6628  1.0
]