data_[Mn6Tc3H3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Tc  1.9000  1.3500  0.7417
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.6550]
_cell_length_b [2.6550]
_cell_length_c [18.8901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mn2TcH]
_chemical_formula_sum '[Mn6 Tc3 H3]'
_cell_volume [115.3139]
_cell_formula_units_Z [3]
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
[
  Mn  Mn0  3  0.0000  0.0000  0.0556  1
  Mn  Mn1  3  0.0000  0.0000  0.2777  1
  Tc  Tc2  3  0.0000  0.0000  0.4982  1
  H  H3  3  0.0000  0.0000  0.6685  1
]