data_LaAs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAs2Se
_chemical_formula_sum   'La1 As2 Se1'
_cell_volume   88.12
_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  La2  1  0.21  0.0  0.0  1.0
  As  As0  1  0.61  0.64  0.09  1.0
  As  As1  1  0.61  0.36  0.09  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_LaAs2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.19
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LaAs2Se
_chemical_formula_sum   'La1 As2 Se1'
_cell_volume   88.14
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.21  1.0
  As  As1  2  0.09  0.36  0.61  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

La As As Se
La As As Se 0 3 o o o 1 2 o o o 