data_KMgAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   4.13
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgAs2
_chemical_formula_sum   'K1 Mg1 As2'
_cell_volume   106.34
_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  0.05  0.06  0.56  1.0
  Mg  Mg3  1  0.14  0.0  0.32  1.0
  As  As0  1  0.62  0.06  0.53  1.0
  As  As1  1  0.49  0.0  0.75  1.0

data_KMgAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.13
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgAs2
_chemical_formula_sum   'K1 Mg1 As2'
_cell_volume   106.34
_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  K0  1  0.05  0.06  0.56  1.0
  Mg  Mg1  1  0.14  0.0  0.32  1.0
  As  As2  1  0.49  0.0  0.75  1.0
  As  As3  1  0.62  0.06  0.53  1.0

K Mg As As
K Mg As As 0 2 - o o 0 1 o o o 0 3 o o o 0 3 - o o 1 2 - o o 1 2 o o o 2 3 o o o 