data_ScCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   7.23
_cell_angle_alpha   151.95
_cell_angle_beta   151.01
_cell_angle_gamma   40.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuSe2
_chemical_formula_sum   'Sc1 Cu1 Se2'
_cell_volume   86.01
_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  Sc1  1  0.0  0.0  0.98  1.0
  Cu  Cu0  1  0.75  0.0  0.61  1.0
  Se  Se2  1  0.0  0.81  0.38  1.0
  Se  Se3  1  0.0  0.0  0.14  1.0

data_ScCuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.62
_cell_length_c   7.23
_cell_angle_alpha   104.5
_cell_angle_beta   104.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuSe2
_chemical_formula_sum   'Sc1 Cu1 Se2'
_cell_volume   86.01
_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  0.02  0.02  0.02  1.0
  Cu  Cu1  1  0.14  0.39  0.14  1.0
  Se  Se2  1  0.62  0.43  0.43  1.0
  Se  Se3  1  0.86  0.86  0.86  1.0

Sc Cu Se Se