data_SrMgFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMgFe
_chemical_formula_sum   'Sr1 Mg1 Fe1'
_cell_volume   76.0
_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
  Sr  Sr2  1  0.73  1.0  0.12  1.0
  Mg  Mg1  1  0.0  0.0  0.07  1.0
  Fe  Fe0  1  1.0  1.0  0.15  1.0

data_SrMgFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.46
_cell_length_b   5.99
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrMgFe
_chemical_formula_sum   'Sr2 Mg2 Fe2'
_cell_volume   152.0
_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
  Sr  Sr0  2  0.23  0.5  0.12  1.0
  Mg  Mg1  2  0.5  0.5  0.07  1.0
  Fe  Fe2  2  0.0  0.0  0.15  1.0

Sr Mg Fe
Sr Mg Fe 0 2 o o o 0 1 + + o 1 2 - - o 