data_[Ti1Mn3B4]
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 [Pm]
_cell_length_a [4.2073]
_cell_length_b [2.9773]
_cell_length_c [5.5921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4468]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TiMn3B4]
_chemical_formula_sum '[Ti1 Mn3 B4]'
_cell_volume [70.0263]
_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
[
  Ti  Ti0  1  0.6237  0.0000  0.6756  1
  Mn  Mn1  1  0.1197  0.5000  0.8219  1
  Mn  Mn2  1  0.3840  0.5000  0.3267  1
  Mn  Mn3  1  0.8745  0.0000  0.1736  1
  B  B4  1  0.1155  0.0000  0.5218  1
  B  B5  1  0.3758  0.0000  0.0434  1
  B  B6  1  0.6022  0.5000  0.9845  1
  B  B7  1  0.9047  0.5000  0.4525  1
]