data_KTaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   3.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTaSe2
_chemical_formula_sum   'K1 Ta1 Se2'
_cell_volume   84.34
_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
  Ta  Ta3  1  0.52  0.52  0.0  1.0
  Se  Se1  1  0.0  0.52  0.66  1.0
  Se  Se2  1  0.52  0.0  0.66  1.0

data_KTaSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   3.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTaSe2
_chemical_formula_sum   'K2 Ta2 Se4'
_cell_volume   168.69
_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
  Ta  Ta1  2  0.02  0.5  -0.0  1.0
  Se  Se2  4  0.26  0.26  0.66  1.0

K Ta Se Se
K Ta Se Se 0 1 - - o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 0 0 o o + 1 2 o o - 1 2 o o o 1 2 + o - 1 2 + o o 1 3 o o - 1 3 o o o 1 3 o + - 1 3 o + o 1 1 o o + 2 3 - + o 2 2 o o + 3 3 o o + 
KTaSe2 is beta Np-derived structured and crystallizes in the monoclinic Cm space group. K(1) is bonded in a 4-coordinate geometry to eight equivalent Se(1) atoms. There are a spread of K(1)-Se(1) bond distances ranging from 2.66-3.42 Å. Ta(1) is bonded in a 4-coordinate geometry to eight equivalent Se(1) atoms. There are a spread of Ta(1)-Se(1) bond distances ranging from 2.66-3.42 Å. Se(1) is bonded in a 8-coordinate geometry to four equivalent K(1) and four equivalent Ta(1) atoms.