data_CaAsIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.22
_cell_angle_alpha   109.83
_cell_angle_beta   109.83
_cell_angle_gamma   39.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAsIr2
_chemical_formula_sum   'Ca1 As1 Ir2'
_cell_volume   79.2
_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  Ca1  1  0.63  0.0  0.27  1.0
  As  As0  1  0.04  0.0  0.86  1.0
  Ir  Ir2  1  0.64  0.0  0.17  1.0
  Ir  Ir3  1  0.87  0.0  0.87  1.0

data_CaAsIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.07
_cell_length_c   5.22
_cell_angle_alpha   109.83
_cell_angle_beta   90.0
_cell_angle_gamma   109.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAsIr2
_chemical_formula_sum   'Ca1 As1 Ir2'
_cell_volume   79.2
_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  0.37  0.73  1.0
  As  As1  1  0.0  0.96  0.14  1.0
  Ir  Ir2  1  0.0  0.13  0.13  1.0
  Ir  Ir3  1  0.0  0.36  0.83  1.0

Ca As Ir Ir