data_Ca2ReIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   2.93
_cell_angle_alpha   98.94
_cell_angle_beta   98.94
_cell_angle_gamma   117.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReIr
_chemical_formula_sum   'Ca2 Re1 Ir1'
_cell_volume   76.54
_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  0.99  0.39  0.4  1.0
  Ca  Ca1  1  0.99  0.61  0.4  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.87  0.0  0.0  1.0

data_Ca2ReIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   117.95
_cell_angle_beta   98.94
_cell_angle_gamma   98.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReIr
_chemical_formula_sum   'Ca2 Re1 Ir1'
_cell_volume   76.54
_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  0.4  0.99  0.61  1.0
  Ca  Ca1  1  0.4  0.99  0.39  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.87  0.0  1.0

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