data_Sr2MgZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   5.51
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   104.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MgZr
_chemical_formula_sum   'Sr2 Mg1 Zr1'
_cell_volume   139.59
_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  Sr1  1  0.46  0.75  0.56  1.0
  Sr  Sr2  1  0.15  0.0  0.09  1.0
  Mg  Mg0  1  0.26  0.0  0.05  1.0
  Zr  Zr3  1  0.34  0.75  0.53  1.0

data_Sr2MgZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   5.51
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   104.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MgZr
_chemical_formula_sum   'Sr2 Mg1 Zr1'
_cell_volume   139.59
_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  Sr0  1  0.15  0.0  0.09  1.0
  Sr  Sr1  1  0.46  0.75  0.56  1.0
  Mg  Mg2  1  0.26  0.0  0.05  1.0
  Zr  Zr3  1  0.34  0.75  0.53  1.0

Sr Sr Mg Zr
Sr Sr Mg Zr 0 3 o o o 1 2 o o o 