data_NaCaMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   3.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaMg2
_chemical_formula_sum   'Na1 Ca1 Mg2'
_cell_volume   121.42
_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  Na3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.55  0.0  0.0  1.0
  Mg  Mg1  1  0.78  0.63  0.8  1.0
  Mg  Mg2  1  0.78  0.37  0.8  1.0

data_NaCaMg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   106.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaMg2
_chemical_formula_sum   'Na1 Ca1 Mg2'
_cell_volume   121.42
_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  0.0  1.0
  Ca  Ca1  1  -0.0  0.55  0.0  1.0
  Mg  Mg2  1  0.8  0.78  0.37  1.0
  Mg  Mg3  1  0.8  0.78  0.63  1.0

Na Ca Mg Mg
Na Ca Mg Mg 0 2 - - - 0 1 - o o 1 3 o o - 2 3 o o o 