data_YZr2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   10.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Re
_chemical_formula_sum   'Y1 Zr2 Re1'
_cell_volume   90.17
_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
  Y  Y1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.74  0.0  0.96  1.0
  Zr  Zr3  1  0.74  0.0  0.07  1.0
  Re  Re0  1  0.0  0.0  0.01  1.0

data_YZr2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   10.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Re
_chemical_formula_sum   'Y1 Zr2 Re1'
_cell_volume   90.17
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.74  0.0  0.07  1.0
  Zr  Zr2  1  0.74  0.0  0.96  1.0
  Re  Re3  1  0.0  0.0  0.01  1.0

Y Zr Zr Re
Y Zr Zr Re 0 3 o o o 0 1 - o - 0 2 - o o 1 3 + o + 1 2 o o + 2 3 + o o 