data_MnVP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnVP4
_chemical_formula_sum   'Mn1 V1 P4'
_cell_volume   77.69
_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
  Mn  Mn0  1  0.08  0.08  0.08  1.0
  V  V5  1  0.0  0.0  0.0  1.0
  P  P1  1  0.23  0.54  0.23  1.0
  P  P2  1  0.54  0.23  0.23  1.0
  P  P3  1  0.54  0.54  0.54  1.0
  P  P4  1  0.23  0.23  0.54  1.0

data_MnVP4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnVP4
_chemical_formula_sum   'Mn3 V3 P12'
_cell_volume   233.07
_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
  Mn  Mn0  3  0.0  0.0  0.92  1.0
  V  V1  3  0.0  0.0  0.0  1.0
  P  P2  9  0.1  0.2  0.66  1.0
  P  P3  3  0.0  0.0  0.46  1.0

Mn V P P P P
Mn V P P P P 0 1 o o o 0 4 o o - 0 4 o - o 0 4 - o o 1 4 o - - 1 4 - o - 1 4 - - o 2 5 o o o 2 3 o o o 2 4 o o o 2 4 o o - 2 4 - o o 3 5 o o o 3 4 o o o 3 4 o o - 3 4 o - o 4 5 o o o 4 5 o + o 4 5 + o o 
VMnP4 crystallizes in the trigonal R3m space group. V(1) is bonded in a distorted single-bond geometry to one Mn(1), three equivalent P(1), and three equivalent P(2) atoms. The V(1)-Mn(1) bond length is 0.94 Å. All V(1)-P(1) bond lengths are 1.92 Å. All V(1)-P(2) bond lengths are 3.14 Å. Mn(1) is bonded in a single-bond geometry to one V(1), three equivalent P(1), and three equivalent P(2) atoms. All Mn(1)-P(1) bond lengths are 2.13 Å. All Mn(1)-P(2) bond lengths are 3.14 Å. There are two inequivalent P sites. In the first P site, P(2) is bonded in a 9-coordinate geometry to three equivalent V(1), three equivalent Mn(1), and three equivalent P(1) atoms. All P(2)-P(1) bond lengths are 2.53 Å. In the second P site, P(1) is bonded in a 4-coordinate geometry to one V(1), one Mn(1), one P(2), and two equivalent P(1) atoms. Both P(1)-P(1) bond lengths are 1.46 Å.