data_[Ca4Mn2Mo2O12]
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
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4337]
_cell_length_b [7.6463]
_cell_length_c [5.6558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2MnMoO6]
_chemical_formula_sum '[Ca4 Mn2 Mo2 O12]'
_cell_volume [234.9814]
_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  0.0164  0.7500  0.5739  1
  Ca  Ca1  2  0.4977  0.7500  0.0486  1
  Mn  Mn2  2  0.0000  0.0000  0.0000  1
  Mo  Mo3  2  0.5000  0.0000  0.5000  1
  O  O4  4  0.2112  0.5523  0.3187  1
  O  O5  4  0.3200  0.5508  0.7886  1
  O  O6  2  0.0949  0.2500  0.0347  1
  O  O7  2  0.4001  0.2500  0.5288  1
]