data_CaReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   152.41
_cell_angle_beta   141.08
_cell_angle_gamma   48.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReIr
_chemical_formula_sum   'Ca1 Re1 Ir1'
_cell_volume   59.95
_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  0.02  1.0
  Re  Re2  1  0.0  0.0  0.11  1.0
  Ir  Ir1  1  0.0  0.0  0.65  1.0

data_CaReIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   3.94
_cell_length_c   5.91
_cell_angle_alpha   109.46
_cell_angle_beta   103.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReIr
_chemical_formula_sum   'Ca1 Re1 Ir1'
_cell_volume   59.95
_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  0.02  0.02  1.0
  Re  Re1  1  0.0  0.11  0.11  1.0
  Ir  Ir2  1  0.0  0.65  0.65  1.0

Ca Re Ir