data_[Ta2Mn1Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Mn  1.5500  1.4000  0.6483
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.8438]
_cell_length_b [4.4320]
_cell_length_c [5.0477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ta2MnRu]
_chemical_formula_sum '[Ta2 Mn1 Ru1]'
_cell_volume [62.4110]
_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
[
  Ta  Ta0  1  0.0046  0.0000  0.9808  1
  Ta  Ta1  1  0.7397  0.5000  0.2770  1
  Mn  Mn2  1  0.4905  0.0000  0.4744  1
  Ru  Ru3  1  0.2652  0.5000  0.7677  1
]