data_CaZn2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   3.46
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2Re
_chemical_formula_sum   'Ca1 Zn2 Re1'
_cell_volume   72.48
_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
  Ca  Ca0  1  0.0  0.0  0.8  1.0
  Zn  Zn2  1  0.0  0.0  0.49  1.0
  Zn  Zn3  1  0.4  0.73  0.47  1.0
  Re  Re1  1  0.4  0.73  0.02  1.0

data_CaZn2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   3.46
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2Re
_chemical_formula_sum   'Ca1 Zn2 Re1'
_cell_volume   72.48
_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
  Ca  Ca0  1  0.0  0.0  0.8  1.0
  Zn  Zn1  1  0.0  0.0  0.49  1.0
  Zn  Zn2  1  0.4  0.73  0.47  1.0
  Re  Re3  1  0.4  0.73  0.02  1.0

Ca Zn Zn Re
Ca Zn Zn Re 0 3 - - + 0 3 o - + 0 0 + o o 0 1 o o o 1 2 o - o 3 3 + o o 