data_SrNb2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   136.97
_cell_angle_beta   136.97
_cell_angle_gamma   62.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNb2Zn
_chemical_formula_sum   'Sr1 Nb2 Zn1'
_cell_volume   85.65
_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  0.88  1.0
  Nb  Nb0  1  0.09  0.0  0.44  1.0
  Nb  Nb1  1  0.0  0.09  0.44  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

data_SrNb2Zn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   121.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrNb2Zn
_chemical_formula_sum   'Sr2 Nb4 Zn2'
_cell_volume   171.29
_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  0.88  1.0
  Nb  Nb1  4  0.45  0.45  0.35  1.0
  Zn  Zn2  2  0.0  0.0  0.0  1.0

Sr Nb Nb Zn
Sr Nb Nb Zn 0 3 o o + 1 2 o o o 