data_CaYRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   2.86
_cell_angle_alpha   98.4
_cell_angle_beta   98.4
_cell_angle_gamma   119.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYRe2
_chemical_formula_sum   'Ca1 Y1 Re2'
_cell_volume   77.59
_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
  Y  Y3  1  0.89  0.0  0.0  1.0
  Re  Re1  1  0.03  0.45  0.37  1.0
  Re  Re2  1  0.03  0.55  0.37  1.0

data_CaYRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   5.66
_cell_length_c   5.69
_cell_angle_alpha   116.35
_cell_angle_beta   98.4
_cell_angle_gamma   102.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYRe2
_chemical_formula_sum   'Ca1 Y1 Re2'
_cell_volume   77.59
_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
  Y  Y1  1  0.0  0.0  0.89  1.0
  Re  Re2  1  0.82  0.45  0.48  1.0
  Re  Re3  1  0.92  0.55  0.58  1.0

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