data_[Ba4Zr2Mn2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9480]
_cell_length_b [6.8623]
_cell_length_c [11.9603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2ZrMnS6]
_chemical_formula_sum '[Ba4 Zr2 Mn2 S12]'
_cell_volume [464.7014]
_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
[
  Ba  Ba0  4  0.2444  0.5278  0.7489  1.0
  Zr  Zr1  2  0.5000  0.0000  0.0000  1.0
  Mn  Mn2  2  0.0000  0.0000  0.5000  1.0
  S  S3  4  0.1900  0.7326  0.4744  1.0
  S  S4  4  0.2382  0.2160  0.4729  1.0
  S  S5  4  0.2914  0.0035  0.7403  1.0
]