data_KTa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.72
_cell_length_b   10.72
_cell_length_c   10.72
_cell_angle_alpha   16.72
_cell_angle_beta   16.72
_cell_angle_gamma   16.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa2Se
_chemical_formula_sum   'K1 Ta2 Se1'
_cell_volume   88.94
_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  Ta2  1  0.0  0.0  0.41  1.0
  Ta  Ta3  1  0.0  0.0  0.3  1.0
  Se  Se1  1  0.0  0.0  0.85  1.0

data_KTa2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.4
_cell_length_b   3.12
_cell_length_c   10.72
_cell_angle_alpha   90.0
_cell_angle_beta   99.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTa2Se
_chemical_formula_sum   'K2 Ta4 Se2'
_cell_volume   177.88
_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  0.0  0.0  0.59  1.0
  Ta  Ta2  2  0.0  0.0  0.7  1.0
  Se  Se3  2  0.0  0.0  0.15  1.0

K Ta Ta Se
K Ta Ta Se 0 3 o o - 1 2 o o o 