data_CaMoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   151.95
_cell_angle_beta   143.7
_cell_angle_gamma   46.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMoIr
_chemical_formula_sum   'Ca1 Mo1 Ir1'
_cell_volume   61.57
_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  0.05  1.0
  Mo  Mo2  1  0.0  0.0  0.25  1.0
  Ir  Ir1  1  0.0  0.0  0.82  1.0

data_CaMoIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   3.77
_cell_length_c   6.05
_cell_angle_alpha   108.15
_cell_angle_beta   104.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMoIr
_chemical_formula_sum   'Ca1 Mo1 Ir1'
_cell_volume   61.57
_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  0.95  0.95  0.95  1.0
  Mo  Mo1  1  0.75  0.75  0.75  1.0
  Ir  Ir2  1  0.18  0.18  0.18  1.0

Ca Mo Ir
Ca Mo Ir 0 2 o o - 0 1 o o o 