data_CaMgIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   150.81
_cell_angle_beta   132.7
_cell_angle_gamma   56.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgIr2
_chemical_formula_sum   'Ca1 Mg1 Ir2'
_cell_volume   73.75
_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  0.74  1.0
  Mg  Mg3  1  0.0  0.0  0.9  1.0
  Ir  Ir1  1  0.0  0.0  0.32  1.0
  Ir  Ir2  1  0.49  0.0  0.46  1.0

data_CaMgIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.75
_cell_length_c   5.92
_cell_angle_alpha   113.65
_cell_angle_beta   104.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgIr2
_chemical_formula_sum   'Ca1 Mg1 Ir2'
_cell_volume   73.75
_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  0.26  0.63  0.63  1.0
  Mg  Mg1  1  0.1  0.1  0.1  1.0
  Ir  Ir2  1  0.03  0.54  0.03  1.0
  Ir  Ir3  1  0.68  0.68  0.68  1.0

Ca Mg Ir Ir
Ca Mg Ir Ir 0 2 o o o 0 1 o + o 0 3 o + + 1 3 - o o 1 3 o o + 1 2 o o + 2 3 o o o 