data_[Mn1Zn3Mo9O45]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Zn  1.6500  1.3500  0.8800
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.9078]
_cell_length_b [9.9492]
_cell_length_c [10.0178]
_cell_angle_alpha [104.1483]
_cell_angle_beta [103.7091]
_cell_angle_gamma [103.8574]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnZn3(MoO5)9]
_chemical_formula_sum '[Mn1 Zn3 Mo9 O45]'
_cell_volume [882.6826]
_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
[
  Mn  Mn0  1  0.5057  0.5046  0.5043  1
  Zn  Zn1  1  0.0661  0.8889  0.4606  1
  Zn  Zn2  1  0.4818  0.0681  0.9088  1
  Zn  Zn3  1  0.8956  0.4695  0.0670  1
  Mo  Mo4  1  0.1530  0.3904  0.3515  1
  Mo  Mo5  1  0.2923  0.4995  0.7096  1
  Mo  Mo6  1  0.3536  0.1539  0.3920  1
  Mo  Mo7  1  0.3921  0.3527  0.1550  1
  Mo  Mo8  1  0.4948  0.7103  0.2928  1
  Mo  Mo9  1  0.6245  0.8522  0.6471  1
  Mo  Mo10  1  0.6478  0.6266  0.8525  1
  Mo  Mo11  1  0.7114  0.2932  0.4950  1
  Mo  Mo12  1  0.8557  0.6495  0.6271  1
  O  O13  1  0.0142  0.4425  0.9283  1
  O  O14  1  0.0239  0.2424  0.3556  1
  O  O15  1  0.0560  0.4582  0.2210  1
  O  O16  1  0.0614  0.9920  0.0121  1
  O  O17  1  0.1691  0.3451  0.7112  1
  O  O18  1  0.1778  0.8444  0.9593  1
  O  O19  1  0.1782  0.5313  0.5292  1
  O  O20  1  0.2142  0.8046  0.5597  1
  O  O21  1  0.2217  0.0555  0.4586  1
  O  O22  1  0.2412  0.2398  0.2398  1
  O  O23  1  0.2437  0.3541  0.0253  1
  O  O24  1  0.2601  0.9454  0.8172  1
  O  O25  1  0.2799  0.6458  0.8360  1
  O  O26  1  0.3383  0.3641  0.5143  1
  O  O27  1  0.3431  0.7136  0.1698  1
  O  O28  1  0.3582  0.0260  0.2435  1
  O  O29  1  0.3658  0.5175  0.3383  1
  O  O30  1  0.4244  0.9230  0.0125  1
  O  O31  1  0.4646  0.2224  0.0607  1
  O  O32  1  0.4739  0.8244  0.4757  1
  O  O33  1  0.4752  0.4774  0.8244  1
  O  O34  1  0.4880  0.6435  0.6647  1
  O  O35  1  0.5206  0.3404  0.3654  1
  O  O36  1  0.5301  0.5320  0.1801  1
  O  O37  1  0.5324  0.1793  0.5283  1
  O  O38  1  0.5689  0.9560  0.7870  1
  O  O39  1  0.5767  0.2153  0.8228  1
  O  O40  1  0.6278  0.7718  0.9714  1
  O  O41  1  0.6458  0.8379  0.2846  1
  O  O42  1  0.6460  0.6673  0.4904  1
  O  O43  1  0.6665  0.4892  0.6433  1
  O  O44  1  0.7137  0.1711  0.3418  1
  O  O45  1  0.7683  0.7693  0.7676  1
  O  O46  1  0.7693  0.9739  0.6293  1
  O  O47  1  0.7878  0.5740  0.9588  1
  O  O48  1  0.7902  0.2602  0.9450  1
  O  O49  1  0.8169  0.9541  0.2240  1
  O  O50  1  0.8177  0.5805  0.2136  1
  O  O51  1  0.8298  0.4777  0.4787  1
  O  O52  1  0.8381  0.2812  0.6425  1
  O  O53  1  0.9265  0.0096  0.4387  1
  O  O54  1  0.9417  0.7932  0.2546  1
  O  O55  1  0.9519  0.2260  0.8166  1
  O  O56  1  0.9645  0.7898  0.5764  1
  O  O57  1  0.9753  0.6316  0.7727  1
]