data_[Ta2Mn4Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1530]
_cell_length_b [3.5845]
_cell_length_c [10.0251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaMn2Se3]
_chemical_formula_sum '[Ta2 Mn4 Se6]'
_cell_volume [220.9003]
_cell_formula_units_Z [2]
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  2  0.3178  0.2500  0.9244  1.0
  Mn  Mn1  2  0.4005  0.2500  0.1824  1.0
  Mn  Mn2  2  0.4728  0.2500  0.6311  1.0
  Se  Se3  2  0.1589  0.7500  0.1010  1.0
  Se  Se4  2  0.2273  0.7500  0.7336  1.0
  Se  Se5  2  0.2564  0.2500  0.4073  1.0
]