data_[La6Mg6Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mg  1.3100  1.5000  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.1211]
_cell_length_b [5.1211]
_cell_length_c [24.1283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LaMgSe]
_chemical_formula_sum '[La6 Mg6 Se6]'
_cell_volume [548.0090]
_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  6  0.0000  0.0000  0.4111  1
  Mg  Mg1  6  0.0000  0.0000  0.1705  1
  Se  Se2  6  0.0000  0.0000  0.2836  1
]