data_[Ca4Mn6Si6O28]
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
  Si  1.9000  1.1000  0.5400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6702]
_cell_length_b [6.0490]
_cell_length_c [10.4349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2Mn3Si3O14]
_chemical_formula_sum '[Ca4 Mn6 Si6 O28]'
_cell_volume [523.3095]
_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  0.2389  0.2500  0.8213  1
  Ca  Ca1  2  0.3317  0.2500  0.1884  1
  Mn  Mn2  2  0.0000  0.0000  0.0000  1
  Mn  Mn3  2  0.0000  0.0000  0.5000  1
  Mn  Mn4  2  0.5000  0.0000  0.5000  1
  Si  Si5  2  0.1941  0.7500  0.3073  1
  Si  Si6  2  0.2841  0.7500  0.6895  1
  Si  Si7  2  0.3344  0.7500  0.9970  1
  O  O8  4  0.1766  0.5251  0.6594  1
  O  O9  4  0.2296  0.5187  0.9968  1
  O  O10  4  0.3055  0.5293  0.3367  1
  O  O11  2  0.0551  0.7500  0.1569  1
  O  O12  2  0.0560  0.2500  0.1111  1
  O  O13  2  0.0843  0.7500  0.4177  1
  O  O14  2  0.0990  0.2500  0.4420  1
  O  O15  2  0.3839  0.7500  0.8508  1
  O  O16  2  0.4073  0.2500  0.5593  1
  O  O17  2  0.4250  0.7500  0.6117  1
  O  O18  2  0.4978  0.7500  0.1167  1
]