data_[Ti2Mn2B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [2.9705]
_cell_length_b [5.6464]
_cell_length_c [4.3791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TiMnB2]
_chemical_formula_sum '[Ti2 Mn2 B4]'
_cell_volume [73.4487]
_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
[
  Ti  Ti0  2  0.0000  0.0832  0.6189  1
  Mn  Mn1  2  0.0000  0.5741  0.8737  1
  B  B2  2  0.0000  0.2379  0.1067  1
  B  B3  2  0.0000  0.6958  0.4007  1
]