data_[Er18Mn18Mo18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Mn  1.5500  1.4000  0.6483
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4202]
_cell_length_b [5.4202]
_cell_length_c [38.0116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ErMnMo]
_chemical_formula_sum '[Er18 Mn18 Mo18]'
_cell_volume [967.1268]
_cell_formula_units_Z [18]
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
[
  Er  Er0  6  0.0000  0.0000  0.0448  1.0
  Er  Er1  6  0.0000  0.0000  0.1796  1.0
  Er  Er2  6  0.0000  0.0000  0.2604  1.0
  Mn  Mn3  18  0.0157  0.5078  0.7802  1.0
  Mo  Mo4  9  0.0000  0.5000  0.0000  1.0
  Mo  Mo5  6  0.0000  0.0000  0.3980  1.0
  Mo  Mo6  3  -0.0000  -0.0000  0.5000  1.0
]