data_[Ca4Tm2Ir2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  Ir  2.2000  1.3500  0.7650
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5784]
_cell_length_b [5.7772]
_cell_length_c [9.7134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2TmIrO6]
_chemical_formula_sum '[Ca4 Tm2 Ir2 O12]'
_cell_volume [258.0757]
_cell_formula_units_Z [2]
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  0.2345  0.0556  0.2504  1.0
  Tm  Tm1  2  0.5000  0.0000  0.0000  1.0
  Ir  Ir2  2  0.0000  0.0000  0.5000  1.0
  O  O3  4  0.1263  0.2148  0.9421  1.0
  O  O4  4  0.2342  0.6906  0.9466  1.0
  O  O5  4  0.3412  0.0392  0.7359  1.0
]