data_KCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   137.15
_cell_angle_beta   137.15
_cell_angle_gamma   62.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuSe2
_chemical_formula_sum   'K1 Cu1 Se2'
_cell_volume   90.35
_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  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.13  0.49  1.0
  Se  Se2  1  0.13  0.0  0.49  1.0
  Se  Se3  1  0.0  0.0  0.99  1.0

data_KCuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   5.83
_cell_angle_alpha   111.43
_cell_angle_beta   111.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuSe2
_chemical_formula_sum   'K1 Cu1 Se2'
_cell_volume   90.35
_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  0.0  0.0  1.0
  Cu  Cu1  1  0.37  0.49  0.37  1.0
  Se  Se2  1  0.49  0.37  0.37  1.0
  Se  Se3  1  0.99  0.99  0.99  1.0

K Cu Se Se
K Cu Se Se 0 3 o o - 1 2 o o o 