data_CaRe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   4.3
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRe2Sb
_chemical_formula_sum   'Ca1 Re2 Sb1'
_cell_volume   82.35
_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  0.0  1.0
  Re  Re1  1  0.56  0.15  0.89  1.0
  Re  Re2  1  0.56  0.15  0.25  1.0
  Sb  Sb3  1  0.0  0.0  0.07  1.0

data_CaRe2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.3
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRe2Sb
_chemical_formula_sum   'Ca1 Re2 Sb1'
_cell_volume   82.35
_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  0.0  1.0
  Re  Re1  1  0.56  0.15  0.25  1.0
  Re  Re2  1  0.56  0.15  0.89  1.0
  Sb  Sb3  1  0.0  0.0  0.07  1.0

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