data_Ca2YIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   6.59
_cell_angle_alpha   114.43
_cell_angle_beta   114.43
_cell_angle_gamma   40.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YIr
_chemical_formula_sum   'Ca2 Y1 Ir1'
_cell_volume   118.35
_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  0.26  0.0  0.66  1.0
  Ca  Ca1  1  0.65  0.0  0.65  1.0
  Y  Y3  1  0.12  0.0  0.74  1.0
  Ir  Ir2  1  0.23  0.0  0.73  1.0

data_Ca2YIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   5.53
_cell_length_c   6.59
_cell_angle_alpha   114.43
_cell_angle_beta   90.0
_cell_angle_gamma   110.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YIr
_chemical_formula_sum   'Ca2 Y1 Ir1'
_cell_volume   118.35
_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  0.35  0.35  1.0
  Ca  Ca1  1  0.0  0.74  0.34  1.0
  Y  Y2  1  0.0  0.88  0.26  1.0
  Ir  Ir3  1  0.0  0.77  0.27  1.0

Ca Ca Y Ir