data_Ca2ZnRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   151.64
_cell_angle_beta   130.1
_cell_angle_gamma   58.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZnRe
_chemical_formula_sum   'Ca2 Zn1 Re1'
_cell_volume   89.78
_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  0.65  0.21  1.0
  Ca  Ca1  1  0.0  0.0  0.05  1.0
  Zn  Zn3  1  0.0  0.0  0.88  1.0
  Re  Re2  1  0.0  0.65  0.33  1.0

data_Ca2ZnRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.31
_cell_length_c   6.29
_cell_angle_alpha   114.95
_cell_angle_beta   104.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZnRe
_chemical_formula_sum   'Ca2 Zn1 Re1'
_cell_volume   89.78
_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  0.05  0.05  1.0
  Ca  Ca1  1  0.35  0.56  0.56  1.0
  Zn  Zn2  1  0.0  0.88  0.88  1.0
  Re  Re3  1  0.35  0.68  0.68  1.0

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