data_SrMgZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   6.05
_cell_angle_alpha   110.75
_cell_angle_beta   110.75
_cell_angle_gamma   55.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMgZn2
_chemical_formula_sum   'Sr1 Mg1 Zn2'
_cell_volume   102.19
_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  0.95  0.0  0.77  1.0
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.24  0.0  0.97  1.0
  Zn  Zn3  1  0.66  0.0  0.57  1.0

data_SrMgZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   4.72
_cell_length_c   6.05
_cell_angle_alpha   110.75
_cell_angle_beta   90.0
_cell_angle_gamma   117.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMgZn2
_chemical_formula_sum   'Sr1 Mg1 Zn2'
_cell_volume   102.19
_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  0.0  0.05  0.23  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.0  0.34  0.43  1.0
  Zn  Zn3  1  0.0  0.76  0.03  1.0

Sr Mg Zn Zn
Sr Mg Zn Zn 0 3 o o o 0 1 + o + 0 2 + o o 1 2 o o - 