data_SrMg2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.29
_cell_length_b   11.29
_cell_length_c   11.29
_cell_angle_alpha   17.39
_cell_angle_beta   17.39
_cell_angle_gamma   17.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg2Zr
_chemical_formula_sum   'Sr1 Mg2 Zr1'
_cell_volume   112.07
_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  0.0  0.0  0.0  1.0
  Mg  Mg0  1  0.0  0.0  0.25  1.0
  Mg  Mg1  1  0.0  0.0  0.09  1.0
  Zr  Zr3  1  0.0  0.0  0.67  1.0

data_SrMg2Zr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.91
_cell_length_b   3.41
_cell_length_c   11.29
_cell_angle_alpha   90.0
_cell_angle_beta   100.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrMg2Zr
_chemical_formula_sum   'Sr2 Mg4 Zr2'
_cell_volume   224.14
_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  0.0  0.0  0.0  1.0
  Mg  Mg1  2  0.0  0.0  0.75  1.0
  Mg  Mg2  2  0.0  0.0  0.91  1.0
  Zr  Zr3  2  0.0  0.0  0.33  1.0

Sr Mg Mg Zr