data_[La54Mn30S126]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [17.8241]
_cell_length_b [17.8241]
_cell_length_c [17.4745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [La9Mn5S21]
_chemical_formula_sum '[La54 Mn30 S126]'
_cell_volume [4807.8670]
_cell_formula_units_Z [6]
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
[
  La  La0  9  0.0319  0.8320  0.0822  1
  La  La1  9  0.0322  0.8282  0.7517  1
  La  La2  9  0.0324  0.8318  0.4188  1
  La  La3  9  0.1615  0.4622  0.9181  1
  La  La4  9  0.1648  0.4665  0.2484  1
  La  La5  9  0.1653  0.4657  0.5854  1
  Mn  Mn6  9  0.0005  0.6671  0.2202  1
  Mn  Mn7  9  0.0010  0.3337  0.3869  1
  Mn  Mn8  3  0.0000  0.0000  0.1665  1
  Mn  Mn9  3  0.0000  0.0000  0.3464  1
  Mn  Mn10  3  0.0000  0.0000  0.6664  1
  Mn  Mn11  3  0.0000  0.0000  0.8465  1
  S  S12  9  0.0023  0.3340  0.5132  1
  S  S13  9  0.0025  0.6681  0.0134  1
  S  S14  9  0.0196  0.8933  0.5956  1
  S  S15  9  0.0198  0.4613  0.0083  1
  S  S16  9  0.0205  0.8979  0.2566  1
  S  S17  9  0.0223  0.8941  0.9162  1
  S  S18  9  0.0226  0.4614  0.3428  1
  S  S19  9  0.0251  0.4624  0.6756  1
  S  S20  9  0.1229  0.0203  0.7566  1
  S  S21  9  0.1264  0.0198  0.0957  1
  S  S22  9  0.1286  0.0222  0.4162  1
  S  S23  9  0.1286  0.7744  0.5096  1
  S  S24  9  0.1290  0.7733  0.1752  1
  S  S25  9  0.1293  0.7707  0.8421  1
]