data_[Ca2Y2Mn4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.2380]
_cell_length_b [5.4246]
_cell_length_c [9.4746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaYMn2O6]
_chemical_formula_sum '[Ca2 Y2 Mn4 O12]'
_cell_volume [225.4423]
_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  2  0.2653  0.1985  0.2512  1.0
  Y  Y1  2  0.7296  0.3094  0.7480  1.0
  Mn  Mn2  2  0.5014  0.2461  0.0002  1.0
  Mn  Mn3  2  1.0000  0.2490  0.4998  1.0
  O  O4  2  0.1369  0.2260  0.7366  1.0
  O  O5  2  0.2571  0.4604  0.0513  1.0
  O  O6  2  0.3507  0.0525  0.5493  1.0
  O  O7  2  0.6606  0.4588  0.4532  1.0
  O  O8  2  0.7523  0.0484  0.9470  1.0
  O  O9  2  0.8463  0.2797  0.2635  1.0
]