data_NaCaMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   6.64
_cell_length_c   6.64
_cell_angle_alpha   59.7
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaMg6
_chemical_formula_sum   'Na1 Ca1 Mg6'
_cell_volume   206.47
_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
  Na  Na0  1  0.0  0.0  0.66  1.0
  Ca  Ca1  1  0.71  0.0  0.61  1.0
  Mg  Mg2  1  0.71  0.35  0.71  1.0
  Mg  Mg3  1  0.71  0.65  0.71  1.0
  Mg  Mg4  1  0.71  0.0  0.85  1.0
  Mg  Mg5  1  0.0  0.35  0.8  1.0
  Mg  Mg6  1  0.0  0.65  0.8  1.0
  Mg  Mg7  1  0.0  0.0  0.92  1.0

data_NaCaMg6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.43
_cell_length_b   6.61
_cell_length_c   6.64
_cell_angle_alpha   119.85
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaMg6
_chemical_formula_sum   'Na1 Ca1 Mg6'
_cell_volume   206.47
_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
  Na  Na0  1  0.0  0.66  0.66  1.0
  Ca  Ca1  1  0.29  0.61  0.61  1.0
  Mg  Mg2  1  -0.0  0.8  0.45  1.0
  Mg  Mg3  1  0.0  0.92  0.92  1.0
  Mg  Mg4  1  0.0  0.8  0.15  1.0
  Mg  Mg5  1  0.29  0.71  0.06  1.0
  Mg  Mg6  1  0.29  0.71  0.36  1.0
  Mg  Mg7  1  0.29  0.85  0.85  1.0

Na Ca Mg Mg Mg Mg Mg Mg
Na Ca Mg Mg Mg Mg Mg Mg 0 1 - o o 0 4 - o o 0 7 o o o 0 6 o - o 1 4 o o o 1 3 o - o 2 4 o o o 2 5 + o o 2 3 o o o 3 6 + o o 4 7 + o o 5 7 o o o 5 6 o o o 