data_NaCaMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaMg2
_chemical_formula_sum   'Na1 Ca1 Mg2'
_cell_volume   120.31
_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  0.0  0.0  0.79  1.0
  Mg  Mg1  1  0.49  0.0  0.19  1.0
  Mg  Mg2  1  0.49  0.0  0.4  1.0

data_NaCaMg2
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   NaCaMg2
_chemical_formula_sum   'Na1 Ca1 Mg2'
_cell_volume   120.33
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  0.0  0.79  1.0
  Mg  Mg2  1  0.5  0.0  0.19  1.0
  Mg  Mg3  1  0.5  0.0  0.4  1.0

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