data_[Ca2Mn1B2O6]
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
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0912]
_cell_length_b [5.1671]
_cell_length_c [6.0715]
_cell_angle_alpha [113.1298]
_cell_angle_beta [91.8519]
_cell_angle_gamma [119.3752]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2Mn(BO3)2]
_chemical_formula_sum '[Ca2 Mn1 B2 O6]'
_cell_volume [122.8483]
_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
[
  Ca  Ca0  2  0.2263  0.5343  0.8181  1.0
  Mn  Mn1  1  0.5000  0.0000  0.5000  1.0
  B  B2  2  0.1611  0.2096  0.2542  1.0
  O  O3  2  0.0743  0.8403  0.6318  1.0
  O  O4  2  0.2763  0.0017  0.1908  1.0
  O  O5  2  0.3120  0.4878  0.2095  1.0
]