data_Ca3Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   4.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Ir5
_chemical_formula_sum   'Ca3 Ir5'
_cell_volume   141.06
_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
  Ca  Ca1  1  0.06  0.11  0.08  1.0
  Ca  Ca2  1  0.06  0.89  0.08  1.0
  Ir  Ir3  1  0.06  0.0  0.0  1.0
  Ir  Ir4  1  0.03  0.91  0.0  1.0
  Ir  Ir5  1  0.03  0.09  0.0  1.0
  Ir  Ir6  1  0.87  0.0  0.08  1.0
  Ir  Ir7  1  0.25  0.0  0.08  1.0

data_Ca3Ir5
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.15
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca3Ir5
_chemical_formula_sum   'Ca3 Ir5'
_cell_volume   141.12
_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  2  0.08  0.11  0.06  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.0  0.09  0.03  1.0
  Ir  Ir3  1  0.0  0.0  0.06  1.0
  Ir  Ir4  1  0.08  0.0  0.25  1.0
  Ir  Ir5  1  0.08  0.0  0.87  1.0

Ca Ca Ca Ir Ir Ir Ir Ir
Ca Ca Ca Ir Ir Ir Ir Ir 0 3 o o o 0 6 - o o 1 5 o o o 1 7 o o o 2 4 o o o 2 7 o + o 3 7 o o o 4 7 o + o 5 7 o o o 