data_[Nd1Ga1Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5013]
_cell_length_b [5.1327]
_cell_length_c [18.6516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NdGaSe3]
_chemical_formula_sum '[Nd1 Ga1 Se3]'
_cell_volume [526.6534]
_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
[
  Nd  Nd0  1  0.4700  0.5000  0.5386  1
  Ga  Ga1  1  0.0279  0.0000  0.4100  1
  Se  Se2  1  0.4776  0.0000  0.4708  1
  Se  Se3  1  0.9713  0.5000  0.4748  1
  Se  Se4  1  0.9714  0.5000  0.6058  1
]