data_[Ti1Mn4V5]
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
  V  1.6300  1.3500  0.7775
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.8923]
_cell_length_b [2.8923]
_cell_length_c [14.9426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TiMn4V5]
_chemical_formula_sum '[Ti1 Mn4 V5]'
_cell_volume [125.0045]
_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  0.0000  0.0000  0.0000  1.0
  Mn  Mn1  2  0.0000  0.0000  0.2110  1.0
  Mn  Mn2  2  0.0000  0.0000  0.4041  1.0
  V  V3  2  0.5000  0.5000  0.1181  1.0
  V  V4  2  0.5000  0.5000  0.3085  1.0
  V  V5  1  0.5000  0.5000  0.5000  1.0
]