data_[Ca2Lu2Mn4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Lu  1.2700  1.7500  1.0010
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [7.5633]
_cell_length_b [5.2937]
_cell_length_c [5.5387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CaLuMn2O6]
_chemical_formula_sum '[Ca2 Lu2 Mn4 O12]'
_cell_volume [221.7571]
_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  0.5000  0.2360  0.4448  1.0
  Lu  Lu1  2  0.0000  0.2653  0.5715  1.0
  Mn  Mn2  4  0.2504  0.2461  0.0025  1.0
  O  O3  4  0.1859  0.4527  0.2990  1.0
  O  O4  4  0.2855  0.0595  0.6945  1.0
  O  O5  2  0.0000  0.1400  0.9627  1.0
  O  O6  2  0.5000  0.3370  0.0290  1.0
]