data_CaNiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.57
_cell_length_c   3.3
_cell_angle_alpha   73.22
_cell_angle_beta   72.41
_cell_angle_gamma   34.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiIr
_chemical_formula_sum   'Ca1 Ni1 Ir1'
_cell_volume   55.27
_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  0.3  0.36  0.02  1.0
  Ni  Ni2  1  0.3  0.36  0.93  1.0
  Ir  Ir1  1  0.3  0.36  0.2  1.0

data_CaNiIr
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   3.3
_cell_length_b   10.15
_cell_length_c   3.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   CaNiIr
_chemical_formula_sum   'Ca2 Ni2 Ir2'
_cell_volume   110.58
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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  2  0.0  0.5  0.32  1.0
  Ni  Ni1  2  0.0  0.5  0.23  1.0
  Ir  Ir2  2  0.0  0.5  0.51  1.0

Ca Ni Ir