data_[Sr1Ca7Mn8O21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6701]
_cell_length_b [7.7115]
_cell_length_c [7.8039]
_cell_angle_alpha [89.9984]
_cell_angle_beta [93.4508]
_cell_angle_gamma [90.0622]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrCa7Mn8O21]
_chemical_formula_sum '[Sr1 Ca7 Mn8 O21]'
_cell_volume [460.7472]
_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
[
  Sr  Sr0  1  0.2472  0.2444  0.7557  1
  Ca  Ca1  1  0.2342  0.7318  0.7611  1
  Ca  Ca2  1  0.2460  0.7359  0.2620  1
  Ca  Ca3  1  0.2816  0.2552  0.2319  1
  Ca  Ca4  1  0.7090  0.7376  0.7222  1
  Ca  Ca5  1  0.7312  0.2631  0.7239  1
  Ca  Ca6  1  0.7445  0.7473  0.2406  1
  Ca  Ca7  1  0.7487  0.2692  0.2511  1
  Mn  Mn8  1  0.0098  0.4971  0.0107  1
  Mn  Mn9  1  0.4827  0.9989  0.4877  1
  Mn  Mn10  1  0.5010  0.5037  0.4883  1
  Mn  Mn11  1  0.5043  0.5023  0.9967  1
  Mn  Mn12  1  0.5232  0.9994  0.0009  1
  Mn  Mn13  1  0.9799  0.9946  0.9886  1
  Mn  Mn14  1  0.9861  0.5035  0.4991  1
  Mn  Mn15  1  0.9921  0.9970  0.5107  1
  O  O16  1  0.0202  0.7581  0.0495  1
  O  O17  1  0.0393  0.2330  0.0080  1
  O  O18  1  0.0399  0.7501  0.4710  1
  O  O19  1  0.0643  0.9734  0.7671  1
  O  O20  1  0.0722  0.4678  0.2795  1
  O  O21  1  0.2318  0.0596  0.4649  1
  O  O22  1  0.2558  0.5061  0.9645  1
  O  O23  1  0.4308  0.7419  0.5320  1
  O  O24  1  0.4428  0.9639  0.2290  1
  O  O25  1  0.4696  0.5331  0.2458  1
  O  O26  1  0.4939  0.2483  0.0285  1
  O  O27  1  0.5150  0.7526  0.9520  1
  O  O28  1  0.5161  0.4709  0.7385  1
  O  O29  1  0.5225  0.0355  0.7501  1
  O  O30  1  0.5253  0.2547  0.4574  1
  O  O31  1  0.7384  0.9438  0.4936  1
  O  O32  1  0.7439  0.5496  0.4739  1
  O  O33  1  0.7603  0.4940  0.0440  1
  O  O34  1  0.7751  0.0110  0.1076  1
  O  O35  1  0.9401  0.2483  0.5179  1
  O  O36  1  0.9811  0.5232  0.7438  1
]