data_Sr2ZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   135.67
_cell_angle_beta   135.67
_cell_angle_gamma   64.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrCu
_chemical_formula_sum   'Sr2 Zr1 Cu1'
_cell_volume   121.54
_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  0.38  0.0  0.67  1.0
  Sr  Sr2  1  0.0  0.0  0.34  1.0
  Zr  Zr3  1  0.0  0.38  0.67  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Sr2ZrCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   6.32
_cell_angle_alpha   112.17
_cell_angle_beta   112.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrCu
_chemical_formula_sum   'Sr2 Zr1 Cu1'
_cell_volume   121.54
_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  0.34  0.34  0.34  1.0
  Sr  Sr1  1  0.67  0.29  0.29  1.0
  Zr  Zr2  1  0.29  0.67  0.29  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

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