data_[La1Ru2Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.8847]
_cell_length_b [3.8985]
_cell_length_c [5.7487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LaRu2Se]
_chemical_formula_sum '[La1 Ru2 Se1]'
_cell_volume [84.3787]
_cell_formula_units_Z [1]
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  1  0.1736  0.5000  0.7387  1
  Ru  Ru1  1  0.0514  0.0000  0.1138  1
  Ru  Ru2  1  0.7180  0.5000  0.1898  1
  Se  Se3  1  0.5570  0.0000  0.4577  1
]