data_KReP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   5.64
_cell_angle_alpha   100.63
_cell_angle_beta   100.63
_cell_angle_gamma   35.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KReP2
_chemical_formula_sum   'K1 Re1 P2'
_cell_volume   78.87
_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
  Re  Re3  1  0.19  0.0  0.77  1.0
  P  P1  1  0.65  0.0  0.15  1.0
  P  P2  1  0.74  0.0  0.38  1.0

data_KReP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.97
_cell_length_c   5.64
_cell_angle_alpha   100.63
_cell_angle_beta   90.0
_cell_angle_gamma   107.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KReP2
_chemical_formula_sum   'K1 Re1 P2'
_cell_volume   78.87
_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
  Re  Re1  1  0.0  0.81  0.23  1.0
  P  P2  1  0.0  0.26  0.62  1.0
  P  P3  1  0.0  0.35  0.85  1.0

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