data_NaMg2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   121.19
_cell_angle_beta   121.19
_cell_angle_gamma   87.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg2In
_chemical_formula_sum   'Na1 Mg2 In1'
_cell_volume   94.06
_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
  Mg  Mg1  1  0.0  0.52  0.85  1.0
  Mg  Mg2  1  0.52  0.0  0.85  1.0
  In  In0  1  0.0  0.0  0.7  1.0

data_NaMg2In
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.13
_cell_length_b   7.13
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   133.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaMg2In
_chemical_formula_sum   'Na2 Mg4 In2'
_cell_volume   188.12
_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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Mg  Mg1  4  0.41  0.26  0.67  1.0
  In  In2  2  0.3  0.0  0.3  1.0

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