data_MnAsP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAsP4
_chemical_formula_sum   'Mn1 As1 P4'
_cell_volume   87.55
_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  Mn1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.76  0.76  0.76  1.0
  P  P2  1  0.4  0.4  0.4  1.0
  P  P3  1  0.64  0.4  0.64  1.0
  P  P4  1  0.4  0.64  0.64  1.0
  P  P5  1  0.64  0.64  0.4  1.0

data_MnAsP4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnAsP4
_chemical_formula_sum   'Mn3 As3 P12'
_cell_volume   262.66
_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  0.0  1.0
  As  As1  3  0.0  0.0  0.24  1.0
  P  P2  9  0.16  0.08  0.44  1.0
  P  P3  3  0.0  0.0  0.6  1.0

Mn As P P P P
Mn As P P P P 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 5 - - o 0 3 - o - 0 2 - o o 0 2 o - o 0 2 o o - 0 4 o - - 1 5 o o o 1 5 o o + 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o + 1 2 o + o 1 2 + o o 2 5 o o o 2 4 o o o 2 3 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
MnAsP4 crystallizes in the trigonal R3m space group. Mn(1) is bonded in a 10-coordinate geometry to four equivalent As(1), three equivalent P(1), and three equivalent P(2) atoms. There is one shorter (2.90 Å) and three longer (3.10 Å) Mn(1)-As(1) bond lengths. All Mn(1)-P(1) bond lengths are 3.01 Å. All Mn(1)-P(2) bond lengths are 2.52 Å. As(1) is bonded in a 13-coordinate geometry to four equivalent Mn(1), three equivalent P(1), and six equivalent P(2) atoms. All As(1)-P(1) bond lengths are 2.89 Å. There are three shorter (2.51 Å) and three longer (2.74 Å) As(1)-P(2) bond lengths. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to three equivalent Mn(1), three equivalent As(1), and three equivalent P(2) atoms. All P(1)-P(2) bond lengths are 2.07 Å. In the second P site, P(2) is bonded in a 3-coordinate geometry to one Mn(1), two equivalent As(1), one P(1), and two equivalent P(2) atoms. Both P(2)-P(2) bond lengths are 1.19 Å.