data_KSrMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   121.23
_cell_angle_beta   121.23
_cell_angle_gamma   87.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrMg2
_chemical_formula_sum   'K1 Sr1 Mg2'
_cell_volume   156.62
_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  0.0  0.0  0.0  1.0
  Sr  Sr3  1  0.0  0.0  0.39  1.0
  Mg  Mg1  1  0.99  0.0  0.19  1.0
  Mg  Mg2  1  0.0  0.99  0.19  1.0

data_KSrMg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.45
_cell_length_b   8.45
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   133.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KSrMg2
_chemical_formula_sum   'K2 Sr2 Mg4'
_cell_volume   313.23
_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
  Sr  Sr1  2  0.11  0.5  0.61  1.0
  Mg  Mg2  4  0.3  0.49  0.8  1.0

K Sr Mg Mg
K Sr Mg Mg 0 2 - o o 0 3 o - o 1 2 - o o 1 3 o - o 2 3 + - o 