data_[Mg1Mn2B2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mn  1.5500  1.4000  0.6483
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0219]
_cell_length_b [5.0743]
_cell_length_c [5.8891]
_cell_angle_alpha [85.8842]
_cell_angle_beta [72.5135]
_cell_angle_gamma [60.3725]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgMn2(BO3)2]
_chemical_formula_sum '[Mg1 Mn2 B2 O6]'
_cell_volume [123.8876]
_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
[
  Mg  Mg0  1  0.4420  0.2770  0.7056  1.0
  Mn  Mn1  1  0.5366  0.6967  0.3589  1.0
  Mn  Mn2  1  0.9909  0.9865  0.0296  1.0
  B  B3  1  0.2285  0.3367  0.2855  1.0
  B  B4  1  0.7441  0.6378  0.7945  1.0
  O  O5  1  0.0032  0.6209  0.2514  1.0
  O  O6  1  0.2022  0.0832  0.2637  1.0
  O  O7  1  0.4795  0.6490  0.7435  1.0
  O  O8  1  0.4975  0.2999  0.3454  1.0
  O  O9  1  0.7422  0.9077  0.8172  1.0
  O  O10  1  0.9905  0.3617  0.8214  1.0
]