data_LiZrInMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrInMo
_chemical_formula_sum   'Li1 Zr1 In1 Mo1'
_cell_volume   74.4
_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  Li1  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.67  0.67  0.67  1.0
  In  In0  1  0.34  0.34  0.34  1.0
  Mo  Mo2  1  0.01  0.01  0.01  1.0

data_LiZrInMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   11.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiZrInMo
_chemical_formula_sum   'Li3 Zr3 In3 Mo3'
_cell_volume   223.21
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.33  1.0
  In  In2  3  0.0  0.0  0.66  1.0
  Mo  Mo3  3  0.0  0.0  0.99  1.0

Li Zr In Mo
LiZrMoIn crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to three equivalent Zr(1), one Mo(1), and three equivalent In(1) atoms. All Li(1)-Zr(1) bond lengths are 2.73 Å. The Li(1)-Mo(1) bond length is 0.09 Å. All Li(1)-In(1) bond lengths are 2.73 Å. Zr(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Mo(1), and four equivalent In(1) atoms. All Zr(1)-Mo(1) bond lengths are 2.73 Å. There are three shorter (2.73 Å) and one longer (3.83 Å) Zr(1)-In(1) bond length. Mo(1) is bonded in a single-bond geometry to one Li(1), three equivalent Zr(1), and three equivalent In(1) atoms. All Mo(1)-In(1) bond lengths are 2.73 Å. In(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), four equivalent Zr(1), and three equivalent Mo(1) atoms.