data_KZn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   145.13
_cell_angle_beta   128.83
_cell_angle_gamma   63.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZn2Se
_chemical_formula_sum   'K1 Zn2 Se1'
_cell_volume   105.69
_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
  Zn  Zn2  1  0.86  0.0  0.29  1.0
  Zn  Zn3  1  0.0  0.68  0.99  1.0
  Se  Se1  1  0.0  0.0  0.29  1.0

data_KZn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   5.37
_cell_length_c   6.21
_cell_angle_alpha   115.58
_cell_angle_beta   107.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZn2Se
_chemical_formula_sum   'K1 Zn2 Se1'
_cell_volume   105.69
_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
  Zn  Zn1  1  0.0  0.29  0.43  1.0
  Zn  Zn2  1  0.32  0.31  0.31  1.0
  Se  Se3  1  0.0  0.29  0.29  1.0

K Zn Zn Se
K Zn Zn Se 0 2 o - - 0 3 o o o 1 3 + o o 2 3 o + + 