data_SrZrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.02
_cell_length_b   3.98
_cell_length_c   14.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrSe3
_chemical_formula_sum   'Sr4 Zr4 Se12'
_cell_volume   524.2
_cell_formula_units_Z   4
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  Sr12  1  0.54  0.99  0.6  1.0
  Sr  Sr13  1  0.05  0.99  0.7  1.0
  Sr  Sr14  1  0.97  1.0  0.9  1.0
  Sr  Sr15  1  0.48  1.0  0.99  1.0
  Zr  Zr16  1  0.04  1.0  0.84  1.0
  Zr  Zr17  1  0.53  1.0  0.46  1.0
  Zr  Zr18  1  0.49  0.99  0.13  1.0
  Zr  Zr19  1  0.98  0.99  0.76  1.0
  Se  Se0  1  0.44  1.0  0.2  1.0
  Se  Se1  1  0.33  0.99  0.58  1.0
  Se  Se2  1  0.13  1.0  0.2  1.0
  Se  Se3  1  0.62  1.0  0.1  1.0
  Se  Se4  1  0.84  0.99  0.72  1.0
  Se  Se5  1  0.95  1.0  0.1  1.0
  Se  Se6  1  0.07  0.99  0.49  1.0
  Se  Se7  1  0.18  1.0  0.88  1.0
  Se  Se8  1  0.4  0.99  0.5  1.0
  Se  Se9  1  0.89  0.99  0.39  1.0
  Se  Se10  1  0.69  1.0  0.01  1.0
  Se  Se11  1  0.58  0.99  0.4  1.0

data_SrZrSe3
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   9.02
_cell_length_b   3.98
_cell_length_c   14.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   SrZrSe3
_chemical_formula_sum   'Sr4 Zr4 Se12'
_cell_volume   524.2
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  2  0.04  0.5  0.4  1.0
  Sr  Sr1  2  0.47  0.5  0.7  1.0
  Zr  Zr2  2  0.03  0.5  0.54  1.0
  Zr  Zr3  2  0.48  0.5  0.84  1.0
  Se  Se4  2  0.06  0.5  0.2  1.0
  Se  Se5  2  0.12  0.5  0.9  1.0
  Se  Se6  2  0.17  0.5  0.58  1.0
  Se  Se7  2  0.32  0.5  0.28  1.0
  Se  Se8  2  0.39  0.5  0.2  1.0
  Se  Se9  2  0.43  0.5  0.9  1.0

Sr Sr Sr Sr Zr Zr Zr Zr Se Se Se Se Se Se Se Se Se Se Se Se
Sr Sr Sr Sr Zr Zr Zr Zr Se Se Se Se Se Se Se Se Se Se Se Se 0 16 o o o 0 9 o o o 0 5 o o o 1 7 - o o 2 4 + o o 3 6 o o + 3 18 o o + 3 11 o o + 4 7 - o o 4 15 o o o 5 19 o o o 5 16 o o o 6 8 o o o 6 11 o o o 7 12 o o o 9 16 o o o 10 13 - o o 11 18 o o o 14 17 - o o 