data_SrZrNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrNb2
_chemical_formula_sum   'Sr1 Zr1 Nb2'
_cell_volume   102.16
_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  0.08  1.0
  Zr  Zr3  1  0.73  0.73  0.12  1.0
  Nb  Nb0  1  0.0  0.0  0.18  1.0
  Nb  Nb1  1  0.73  0.73  0.49  1.0

data_SrZrNb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrZrNb2
_chemical_formula_sum   'Sr2 Zr2 Nb4'
_cell_volume   204.33
_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  0.08  1.0
  Zr  Zr1  2  0.23  0.5  0.12  1.0
  Nb  Nb2  2  0.0  0.0  0.18  1.0
  Nb  Nb3  2  0.23  0.5  0.49  1.0

Sr Zr Nb Nb
Sr Zr Nb Nb 0 2 o o o 0 1 - - o 0 3 - - o 1 2 + + o 1 3 o o o 2 3 o - o 2 3 - o o 2 3 - - o 3 3 + o o 3 3 o + o 