data_KTa2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   4.23
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   95.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa2Re
_chemical_formula_sum   'K1 Ta2 Re1'
_cell_volume   99.37
_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  0.05  0.12  0.29  1.0
  Ta  Ta3  1  0.08  0.12  0.86  1.0
  Re  Re1  1  0.07  0.0  0.07  1.0

data_KTa2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.23
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   95.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa2Re
_chemical_formula_sum   'K1 Ta2 Re1'
_cell_volume   99.37
_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  Ta1  1  0.05  0.12  0.29  1.0
  Ta  Ta2  1  0.08  0.12  0.86  1.0
  Re  Re3  1  0.07  0.0  0.07  1.0

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