data_[Ca4Mn4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7046]
_cell_length_b [4.2666]
_cell_length_c [7.0733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.1721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaMnIr]
_chemical_formula_sum '[Ca4 Mn4 Ir4]'
_cell_volume [213.5941]
_cell_formula_units_Z [4]
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  4  0.0731  0.5000  0.3317  1
  Mn  Mn1  4  0.1403  0.0000  0.0578  1
  Ir  Ir2  4  0.1739  0.0000  0.7552  1
]