data_KMnAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58
_cell_length_b   8.58
_cell_length_c   8.58
_cell_angle_alpha   22.35
_cell_angle_beta   22.35
_cell_angle_gamma   22.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMnAs2
_chemical_formula_sum   'K1 Mn1 As2'
_cell_volume   80.09
_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
  K  K2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.0  0.0  0.54  1.0
  As  As0  1  0.0  0.0  0.41  1.0
  As  As1  1  0.0  0.0  0.68  1.0

data_KMnAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.76
_cell_length_b   3.33
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   102.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KMnAs2
_chemical_formula_sum   'K2 Mn2 As4'
_cell_volume   160.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  K  K0  2  0.0  0.0  0.0  1.0
  Mn  Mn1  2  0.0  0.0  0.46  1.0
  As  As2  2  0.0  0.0  0.32  1.0
  As  As3  2  0.0  0.0  0.59  1.0

K Mn As As
K Mn As As 0 0 o + - 0 0 + - o 0 0 + o - 0 3 o o - 0 2 o o o 1 2 o o o 1 3 o o o 