data_[Ca8Mn6Cr2O21]
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
  Cr  1.6600  1.4000  0.9400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.6972]
_cell_length_b [7.7856]
_cell_length_c [7.7852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca8Mn6Cr2O21]
_chemical_formula_sum '[Ca8 Mn6 Cr2 O21]'
_cell_volume [466.5410]
_cell_formula_units_Z [1]
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  0.2796  0.2457  0.7459  1
  Ca  Ca1  2  0.3048  0.2716  0.2653  1
  Ca  Ca2  2  0.7433  0.2575  0.7374  1
  Ca  Ca3  2  0.7522  0.2655  0.2317  1
  Mn  Mn4  1  0.0086  0.5000  0.4975  1
  Mn  Mn5  1  0.4974  0.0000  0.0076  1
  Mn  Mn6  1  0.5022  0.5000  0.0002  1
  Mn  Mn7  1  0.5043  0.5000  0.5056  1
  Mn  Mn8  1  0.5214  0.0000  0.5108  1
  Mn  Mn9  1  0.9921  0.5000  0.9921  1
  Cr  Cr10  1  0.0116  0.0000  0.0204  1
  Cr  Cr11  1  0.9997  0.0000  0.4788  1
  O  O12  2  0.5017  0.2483  0.0128  1
  O  O13  2  0.5265  0.2559  0.4995  1
  O  O14  2  0.9320  0.2042  0.9558  1
  O  O15  2  0.9804  0.2549  0.5057  1
  O  O16  1  0.2330  0.0000  0.9628  1
  O  O17  1  0.2441  0.5000  0.0104  1
  O  O18  1  0.2512  0.0000  0.5270  1
  O  O19  1  0.2550  0.5000  0.4897  1
  O  O20  1  0.5071  0.5000  0.7488  1
  O  O21  1  0.5133  0.0000  0.7622  1
  O  O22  1  0.5171  0.0000  0.2571  1
  O  O23  1  0.5177  0.5000  0.2594  1
  O  O24  1  0.7457  0.5000  0.0103  1
  O  O25  1  0.7685  0.0000  0.5666  1
  O  O26  1  0.9360  0.0000  0.2425  1
  O  O27  1  0.9638  0.5000  0.7400  1
  O  O28  1  0.9692  0.5000  0.2521  1
]