data_Mg2InP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2InP
_chemical_formula_sum   'Mg2 In1 P1'
_cell_volume   86.8
_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
  Mg  Mg1  1  0.27  0.27  0.27  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  In  In0  1  0.76  0.76  0.76  1.0
  P  P3  1  0.51  0.51  0.51  1.0

data_Mg2InP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg2InP
_chemical_formula_sum   'Mg6 In3 P3'
_cell_volume   260.39
_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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Mg  Mg1  3  0.0  0.0  0.73  1.0
  In  In2  3  0.0  0.0  0.24  1.0
  P  P3  3  0.0  0.0  0.49  1.0

Mg Mg In P
Mg Mg In P 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 2 - - o 0 2 - o - 0 2 - o o 0 2 o - - 0 2 o - o 0 2 o o - 1 2 - - - 1 2 - - o 1 2 o - - 1 2 - o - 1 3 - - o 1 3 - o - 1 3 - o o 1 3 o - - 1 3 o - o 1 3 o o - 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
Mg2InP crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent P(1) atoms to form distorted corner-sharing MgP4 tetrahedra. There is one shorter (2.96 Å) and three longer (3.07 Å) Mg(1)-P(1) bond lengths. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to four equivalent In(1) atoms. There is one shorter (2.96 Å) and three longer (3.07 Å) Mg(2)-In(1) bond lengths. In(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mg(2) and four equivalent P(1) atoms. There is one shorter (2.96 Å) and three longer (3.07 Å) In(1)-P(1) bond lengths. P(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent In(1) atoms.