data_KTaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.18
_cell_length_b   8.11
_cell_length_c   2.88
_cell_angle_alpha   81.22
_cell_angle_beta   78.45
_cell_angle_gamma   20.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTaSi
_chemical_formula_sum   'K1 Ta1 Si1'
_cell_volume   64.66
_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  0.89  0.17  0.57  1.0
  Ta  Ta2  1  0.89  0.17  0.98  1.0
  Si  Si1  1  0.89  0.17  0.01  1.0

data_KTaSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.77
_cell_length_b   15.78
_cell_length_c   2.88
_cell_angle_alpha   90.0
_cell_angle_beta   131.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTaSi
_chemical_formula_sum   'K2 Ta2 Si2'
_cell_volume   129.32
_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  0.07  0.5  0.46  1.0
  Ta  Ta1  2  0.48  0.5  0.87  1.0
  Si  Si2  2  0.01  0.0  0.89  1.0

K Ta Si
K Ta Si 0 2 o o + 0 1 o o o 1 2 o o + 