data_KMgAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgAs
_chemical_formula_sum   'K2 Mg2 As2'
_cell_volume   165.16
_cell_formula_units_Z   2
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  K0  1  0.0  0.29  0.8  1.0
  K  K1  1  0.29  0.0  0.07  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.29  0.29  0.0  1.0
  As  As4  1  0.0  0.29  0.36  1.0
  As  As5  1  0.29  0.0  0.51  1.0

data_KMgAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KMgAs
_chemical_formula_sum   'K4 Mg4 As4'
_cell_volume   330.32
_cell_formula_units_Z   4
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  0.8  1.0
  K  K1  2  0.29  0.0  0.07  1.0
  Mg  Mg2  4  0.15  0.15  0.0  1.0
  As  As3  2  0.0  0.0  0.36  1.0
  As  As4  2  0.29  0.0  0.51  1.0

K K Mg Mg As As
K K Mg Mg As As 0 2 o o + 0 3 o o + 1 2 o o o 1 3 o o o 4 5 o o o 