data_[Ca4Mn4O10]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4837]
_cell_length_b [5.6389]
_cell_length_c [8.3860]
_cell_angle_alpha [108.4949]
_cell_angle_beta [108.1023]
_cell_angle_gamma [92.8612]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2Mn2O5]
_chemical_formula_sum '[Ca4 Mn4 O10]'
_cell_volume [230.5522]
_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  0.1110  0.6330  0.2168  1.0
  Ca  Ca1  1  0.3962  0.9123  0.7821  1.0
  Ca  Ca2  1  0.5990  0.0861  0.2126  1.0
  Ca  Ca3  1  0.8833  0.3696  0.7874  1.0
  Mn  Mn4  1  0.2906  0.3072  0.5010  1.0
  Mn  Mn5  1  0.4881  0.5076  0.0038  1.0
  Mn  Mn6  1  0.7831  0.6805  0.4992  1.0
  Mn  Mn7  1  0.9861  0.0030  0.9978  1.0
  O  O8  1  0.1112  0.0753  0.2651  1.0
  O  O9  1  0.1568  0.6260  0.5001  1.0
  O  O10  1  0.2328  0.7223  0.9624  1.0
  O  O11  1  0.2539  0.2690  0.0278  1.0
  O  O12  1  0.3549  0.3083  0.7376  1.0
  O  O13  1  0.5851  0.6997  0.2560  1.0
  O  O14  1  0.6480  0.3297  0.4991  1.0
  O  O15  1  0.7216  0.7347  0.9716  1.0
  O  O16  1  0.7447  0.2969  0.0391  1.0
  O  O17  1  0.8257  0.9391  0.7405  1.0
]