data_CaMnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   2.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnIr2
_chemical_formula_sum   'Ca1 Mn1 Ir2'
_cell_volume   61.79
_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
  Mn  Mn3  1  0.86  0.0  0.0  1.0
  Ir  Ir1  1  0.43  0.95  0.39  1.0
  Ir  Ir2  1  0.43  0.05  0.39  1.0

data_CaMnIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   107.48
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnIr2
_chemical_formula_sum   'Ca1 Mn1 Ir2'
_cell_volume   61.79
_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
  Mn  Mn1  1  0.0  0.86  0.0  1.0
  Ir  Ir2  1  0.39  0.43  0.05  1.0
  Ir  Ir3  1  0.39  0.43  0.95  1.0

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