data_KCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   5.58
_cell_angle_alpha   105.92
_cell_angle_beta   105.92
_cell_angle_gamma   29.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuSe2
_chemical_formula_sum   'K1 Cu1 Se2'
_cell_volume   131.59
_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
  K  K1  1  0.05  0.0  0.94  1.0
  Cu  Cu0  1  0.24  0.0  0.44  1.0
  Se  Se2  1  0.25  0.0  0.22  1.0
  Se  Se3  1  0.53  0.0  0.43  1.0

data_KCuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   5.58
_cell_length_c   7.12
_cell_angle_alpha   105.92
_cell_angle_beta   104.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuSe2
_chemical_formula_sum   'K1 Cu1 Se2'
_cell_volume   131.59
_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
  K  K0  1  0.0  0.94  0.05  1.0
  Cu  Cu1  1  0.0  0.44  0.24  1.0
  Se  Se2  1  0.0  0.22  0.25  1.0
  Se  Se3  1  0.0  0.43  0.53  1.0

K Cu Se Se