data_KSrMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   6.99
_cell_length_c   6.99
_cell_angle_alpha   65.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrMg6
_chemical_formula_sum   'K1 Sr1 Mg6'
_cell_volume   247.29
_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  0.77  0.0  0.81  1.0
  Sr  Sr1  1  0.77  0.0  0.99  1.0
  Mg  Mg2  1  0.77  0.06  0.85  1.0
  Mg  Mg3  1  0.77  0.94  0.85  1.0
  Mg  Mg4  1  0.0  0.1  0.02  1.0
  Mg  Mg5  1  0.0  0.9  0.02  1.0
  Mg  Mg6  1  0.0  0.0  0.6  1.0
  Mg  Mg7  1  0.0  0.0  0.77  1.0

data_KSrMg6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.54
_cell_length_b   6.99
_cell_length_c   6.99
_cell_angle_alpha   114.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrMg6
_chemical_formula_sum   'K1 Sr1 Mg6'
_cell_volume   247.29
_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  0.23  0.0  0.19  1.0
  Sr  Sr1  1  0.23  0.0  0.01  1.0
  Mg  Mg2  1  -0.0  0.9  0.98  1.0
  Mg  Mg3  1  0.0  0.0  0.23  1.0
  Mg  Mg4  1  0.0  0.0  0.4  1.0
  Mg  Mg5  1  0.0  0.1  0.98  1.0
  Mg  Mg6  1  0.23  0.06  0.15  1.0
  Mg  Mg7  1  0.23  0.94  0.15  1.0

K Sr Mg Mg Mg Mg Mg Mg
K Sr Mg Mg Mg Mg Mg Mg 0 3 o - o 0 2 o o o 0 7 + o o 1 2 o o o 1 4 + o + 1 5 + - + 2 7 + o o 3 5 + o + 3 7 + + o 4 5 o - o 5 7 o + - 6 7 o o o 