data_[Ta3Mn8Si1]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.7543]
_cell_length_b [4.7543]
_cell_length_c [7.8103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ta3Mn8Si]
_chemical_formula_sum '[Ta3 Mn8 Si1]'
_cell_volume [152.8872]
_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  0.0000  0.0000  0.0795  1.0
  Ta  Ta1  1  0.6667  0.3333  0.5582  1.0
  Ta  Ta2  1  0.6667  0.3333  0.9344  1.0
  Mn  Mn3  3  0.1594  0.3189  0.7480  1.0
  Mn  Mn4  3  0.5049  0.0098  0.2528  1.0
  Mn  Mn5  1  0.3333  0.6667  0.4965  1.0
  Mn  Mn6  1  0.3333  0.6667  0.9918  1.0
  Si  Si7  1  0.0000  0.0000  0.4373  1.0
]