data_NaMn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMn2As
_chemical_formula_sum   'Na1 Mn2 As1'
_cell_volume   64.05
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.59  0.59  0.59  1.0
  Mn  Mn2  1  0.76  0.76  0.76  1.0
  As  As0  1  0.18  0.18  0.18  1.0

data_NaMn2As
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   11.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaMn2As
_chemical_formula_sum   'Na3 Mn6 As3'
_cell_volume   192.15
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Mn  Mn1  3  0.0  0.0  0.24  1.0
  Mn  Mn2  3  0.0  0.0  0.41  1.0
  As  As3  3  0.0  0.0  0.82  1.0

Na Mn Mn As
Na Mn Mn As 0 3 o o o 1 2 o o o 
NaMn2As crystallizes in the trigonal R3m space group. Na(1) is bonded in a distorted single-bond geometry to three equivalent Mn(1), four equivalent Mn(2), and one As(1) atom. All Na(1)-Mn(1) bond lengths are 2.73 Å. There is one shorter (2.60 Å) and three longer (2.80 Å) Na(1)-Mn(2) bond lengths. The Na(1)-As(1) bond length is 1.93 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to three equivalent Na(1), one Mn(2), and three equivalent As(1) atoms. The Mn(1)-Mn(2) bond length is 1.93 Å. All Mn(1)-As(1) bond lengths are 2.73 Å. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to four equivalent Na(1), one Mn(1), and three equivalent As(1) atoms. All Mn(2)-As(1) bond lengths are 2.73 Å. As(1) is bonded in a distorted single-bond geometry to one Na(1), three equivalent Mn(1), and three equivalent Mn(2) atoms.