data_CaCrIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrIr2
_chemical_formula_sum   'Ca1 Cr1 Ir2'
_cell_volume   63.29
_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
  Cr  Cr1  1  0.99  0.0  0.0  1.0
  Ir  Ir2  1  0.5  0.14  0.42  1.0
  Ir  Ir3  1  0.5  0.86  0.42  1.0

data_CaCrIr2
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.78
_cell_length_b   2.84
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   102.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   CaCrIr2
_chemical_formula_sum   'Ca1 Cr1 Ir2'
_cell_volume   63.29
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.5  0.58  0.14  1.0

Ca Cr Ir Ir