data_K2TcSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   136.4
_cell_angle_beta   136.4
_cell_angle_gamma   63.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TcSe
_chemical_formula_sum   'K2 Tc1 Se1'
_cell_volume   107.72
_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  0.27  0.6  1.0
  K  K1  1  0.27  0.0  0.6  1.0
  Tc  Tc3  1  0.0  0.0  0.21  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_K2TcSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   121.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2TcSe
_chemical_formula_sum   'K4 Tc2 Se2'
_cell_volume   215.45
_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  4  0.03  0.36  0.67  1.0
  Tc  Tc1  2  0.29  0.5  0.79  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

K K Tc Se
K K Tc Se 0 2 o o o 0 1 o o o 1 2 o o o 2 3 o o o 