data_KZrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   3.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrSe2
_chemical_formula_sum   'K1 Zr1 Se2'
_cell_volume   90.66
_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
  Zr  Zr3  1  0.57  0.57  0.0  1.0
  Se  Se1  1  0.0  0.57  0.72  1.0
  Se  Se2  1  0.57  0.0  0.72  1.0

data_KZrSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.27
_cell_length_b   7.27
_cell_length_c   3.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KZrSe2
_chemical_formula_sum   'K2 Zr2 Se4'
_cell_volume   181.33
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.07  0.5  0.0  1.0
  Se  Se2  4  0.29  0.29  0.72  1.0

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