data_SrZr2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.37
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Cu
_chemical_formula_sum   'Sr1 Zr2 Cu1'
_cell_volume   99.15
_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  0.69  0.69  0.18  1.0
  Zr  Zr2  1  0.0  0.0  0.5  1.0
  Zr  Zr3  1  0.69  0.69  0.49  1.0
  Cu  Cu0  1  0.0  0.0  0.92  1.0

data_SrZr2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrZr2Cu
_chemical_formula_sum   'Sr2 Zr4 Cu2'
_cell_volume   198.31
_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  0.19  0.5  0.18  1.0
  Zr  Zr1  2  0.0  0.0  0.5  1.0
  Zr  Zr2  2  0.19  0.5  0.49  1.0
  Cu  Cu3  2  0.0  0.0  0.92  1.0

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