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 [Pm]
_cell_length_a [5.3789]
_cell_length_b [7.4689]
_cell_length_c [5.6183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaYMn2O6]
_chemical_formula_sum '[Ca2 Y2 Mn4 O12]'
_cell_volume [225.5259]
_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  1  0.0098  0.0000  0.9439  1.0
  Ca  Ca1  1  0.5113  0.5000  0.5564  1.0
  Y  Y2  1  0.4824  0.0000  0.4312  1.0
  Y  Y3  1  0.9855  0.5000  0.0674  1.0
  Mn  Mn4  2  0.4997  0.2500  0.9954  1.0
  Mn  Mn5  2  0.9977  0.2500  0.5056  1.0
  O  O6  2  0.2185  0.2054  0.1958  1.0
  O  O7  2  0.3100  0.1994  0.6972  1.0
  O  O8  2  0.7013  0.2972  0.2907  1.0
  O  O9  2  0.7928  0.2991  0.8148  1.0
  O  O10  1  0.0837  0.5000  0.4736  1.0
  O  O11  1  0.3938  0.5000  0.9690  1.0
  O  O12  1  0.5926  0.0000  0.0345  1.0
  O  O13  1  0.9009  0.0000  0.5249  1.0
]