data_LiRe2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiRe2P
_chemical_formula_sum   'Li1 Re2 P1'
_cell_volume   51.3
_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
  Li  Li0  1  0.0  0.0  0.02  1.0
  Re  Re2  1  0.0  0.0  0.64  1.0
  Re  Re3  1  0.49  0.49  0.58  1.0
  P  P1  1  0.49  0.49  0.22  1.0

data_LiRe2P
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   LiRe2P
_chemical_formula_sum   'Li1 Re2 P1'
_cell_volume   51.3
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Li  Li0  1  0.0  0.0  0.02  1.0
  Re  Re1  1  0.0  0.0  0.64  1.0
  Re  Re2  1  0.5  0.5  0.58  1.0
  P  P3  1  0.5  0.5  0.22  1.0

Li Re Re P
Li Re Re P 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 o o - 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 2 3 o o o 
LiRe2P crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 5-coordinate geometry to one Re(1) and four equivalent P(1) atoms. The Li(1)-Re(1) bond length is 2.20 Å. There are a spread of Li(1)-P(1) bond distances ranging from 2.37-2.45 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a distorted single-bond geometry to one Li(1) and four equivalent Re(2) atoms. There are a spread of Re(1)-Re(2) bond distances ranging from 2.09-2.18 Å. In the second Re site, Re(2) is bonded in a 5-coordinate geometry to four equivalent Re(1) and one P(1) atom. The Re(2)-P(1) bond length is 2.04 Å. P(1) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one Re(2) atom.