data_KTa2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   131.05
_cell_angle_beta   131.05
_cell_angle_gamma   71.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa2Si
_chemical_formula_sum   'K1 Ta2 Si1'
_cell_volume   75.95
_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  0.17  1.0
  Ta  Ta2  1  0.13  0.0  0.09  1.0
  Ta  Ta3  1  0.0  0.13  0.09  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_KTa2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   125.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTa2Si
_chemical_formula_sum   'K2 Ta4 Si2'
_cell_volume   151.89
_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  0.17  1.0
  Ta  Ta1  4  0.43  0.43  0.95  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0

K Ta Ta Si
K Ta Ta Si 0 2 o o o 0 3 o o o 0 1 o o o 1 3 o o o 2 3 o o o 