data_KBaTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   3.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaTe2
_chemical_formula_sum   'K1 Ba1 Te2'
_cell_volume   148.2
_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  K1  1  0.0  0.0  0.39  1.0
  Ba  Ba0  1  0.14  0.14  0.32  1.0
  Te  Te2  1  0.0  0.14  0.42  1.0
  Te  Te3  1  0.14  0.0  0.42  1.0

data_KBaTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.88
_cell_length_b   8.88
_cell_length_c   3.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBaTe2
_chemical_formula_sum   'K2 Ba2 Te4'
_cell_volume   296.4
_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  0.39  1.0
  Ba  Ba1  2  0.14  0.0  0.32  1.0
  Te  Te2  4  0.07  0.07  0.42  1.0

K Ba Te Te
K Ba Te Te 0 3 o o o 0 2 o o o 1 2 o o o 1 3 o o o 