data_LaTe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   56.08
_cell_angle_beta   56.08
_cell_angle_gamma   56.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTe2Se
_chemical_formula_sum   'La1 Te2 Se1'
_cell_volume   118.19
_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  0.0  0.0  0.16  1.0
  Te  Te2  1  0.0  0.0  0.86  1.0
  Te  Te3  1  0.0  0.0  0.46  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_LaTe2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   9.26
_cell_length_b   5.35
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   122.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaTe2Se
_chemical_formula_sum   'La2 Te4 Se2'
_cell_volume   236.38
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.16  1.0
  Te  Te1  2  0.0  0.0  0.86  1.0
  Te  Te2  2  0.0  0.0  0.46  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

La Te Te Se
La Te Te Se 0 3 o o o 0 2 o o o 1 3 o o + 