data_KCu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   8.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu2Se
_chemical_formula_sum   'K1 Cu2 Se1'
_cell_volume   83.13
_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  K2  1  0.0  0.0  0.15  1.0
  Cu  Cu0  1  0.0  0.0  0.04  1.0
  Cu  Cu1  1  0.2  0.0  0.8  1.0
  Se  Se3  1  0.2  0.0  0.56  1.0

data_KCu2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   8.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KCu2Se
_chemical_formula_sum   'K1 Cu2 Se1'
_cell_volume   83.2
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.15  1.0
  Cu  Cu1  1  0.0  0.0  0.04  1.0
  Cu  Cu2  1  0.2  0.0  0.8  1.0
  Se  Se3  1  0.2  0.0  0.56  1.0

K Cu Cu Se