data_MnAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.4
_cell_length_b   8.4
_cell_length_c   8.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAs2
_chemical_formula_sum   'Mn8 As16'
_cell_volume   419.59
_cell_formula_units_Z   8
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  Mn16  1  0.7  0.7  0.19  1.0
  Mn  Mn17  1  0.19  0.19  0.19  1.0
  Mn  Mn18  1  0.7  0.19  0.7  1.0
  Mn  Mn19  1  0.19  0.7  0.7  1.0
  Mn  Mn20  1  0.16  0.16  0.67  1.0
  Mn  Mn21  1  0.67  0.67  0.67  1.0
  Mn  Mn22  1  0.16  0.67  0.16  1.0
  Mn  Mn23  1  0.67  0.16  0.16  1.0
  As  As0  1  0.49  0.46  0.46  1.0
  As  As1  1  0.46  0.49  0.46  1.0
  As  As2  1  0.49  0.49  0.49  1.0
  As  As3  1  0.46  0.46  0.49  1.0
  As  As4  1  0.91  0.91  0.46  1.0
  As  As5  1  0.37  0.91  0.91  1.0
  As  As6  1  0.91  0.37  0.91  1.0
  As  As7  1  0.91  0.46  0.91  1.0
  As  As8  1  0.46  0.91  0.91  1.0
  As  As9  1  0.91  0.91  0.37  1.0
  As  As10  1  0.94  0.94  0.4  1.0
  As  As11  1  0.49  0.94  0.94  1.0
  As  As12  1  0.94  0.49  0.94  1.0
  As  As13  1  0.94  0.4  0.94  1.0
  As  As14  1  0.4  0.94  0.94  1.0
  As  As15  1  0.94  0.94  0.49  1.0

data_MnAs2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.4
_cell_length_b   8.4
_cell_length_c   20.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnAs2
_chemical_formula_sum   'Mn24 As48'
_cell_volume   1258.78
_cell_formula_units_Z   24
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  9  0.01  0.5  0.81  1.0
  Mn  Mn1  9  0.17  0.34  0.67  1.0
  Mn  Mn2  3  0.0  0.0  0.33  1.0
  Mn  Mn3  3  0.0  0.0  0.81  1.0
  As  As4  9  0.01  0.02  0.53  1.0
  As  As5  9  0.03  0.52  0.57  1.0
  As  As6  9  0.03  0.52  0.6  1.0
  As  As7  9  0.18  0.36  0.9  1.0
  As  As8  9  0.18  0.82  0.88  1.0
  As  As9  3  0.0  0.0  0.51  1.0

Mn Mn Mn Mn Mn Mn Mn Mn As As As As As As As As As As As As As As As As
Mn Mn Mn Mn Mn Mn Mn Mn As As As As As As As As As As As As As As As As 0 11 o o o 0 10 o o o 0 9 o o o 0 8 o o o 0 22 o o - 0 19 o o - 0 16 o o - 0 21 o o - 0 20 o o - 0 15 o o - 1 18 - - o 1 17 - - o 1 12 - - o 1 23 - - o 1 21 - o - 1 20 - o - 1 15 - o - 1 14 - o - 1 22 o - - 1 19 o - - 1 16 o - - 1 13 o - - 2 22 o - o 2 16 o - o 2 19 o - o 2 11 o o o 2 10 o o o 2 9 o o o 2 8 o o o 2 23 o - o 2 18 o - o 2 12 o - o 3 21 - o o 3 15 - o o 3 20 - o o 3 23 - o o 3 18 - o o 3 12 - o o 3 11 o o o 3 10 o o o 3 9 o o o 3 8 o o o 4 21 - o o 4 15 - o o 4 14 - o o 4 22 o - o 4 16 o - o 4 13 o - o 5 22 o o o 5 19 o o o 5 16 o o o 5 13 o o o 5 21 o o o 5 20 o o o 5 15 o o o 5 14 o o o 5 17 o o o 5 23 o o o 5 18 o o o 5 12 o o o 6 18 - o o 6 17 - o o 6 12 - o o 6 13 o o - 6 22 o o - 6 16 o o - 7 18 o - o 7 17 o - o 7 12 o - o 7 14 o o - 7 21 o o - 7 15 o o - 8 11 o o o 8 9 o o o 8 10 o o o 9 11 o o o 9 10 o o o 10 11 o o o 12 18 o o o 12 23 o o o 13 22 o o o 14 21 o o o 15 21 o o o 15 20 o o o 16 22 o o o 16 19 o o o 17 18 o o o 