data_LaZrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   6.94
_cell_angle_alpha   106.63
_cell_angle_beta   106.63
_cell_angle_gamma   58.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrSe2
_chemical_formula_sum   'La1 Zr1 Se2'
_cell_volume   96.45
_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  0.48  0.0  0.28  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.86  0.0  0.46  1.0
  Se  Se2  1  0.11  0.0  0.1  1.0

data_LaZrSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.15
_cell_length_c   6.94
_cell_angle_alpha   106.63
_cell_angle_beta   90.0
_cell_angle_gamma   119.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrSe2
_chemical_formula_sum   'La1 Zr1 Se2'
_cell_volume   96.45
_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  0.52  0.72  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.14  0.54  1.0
  Se  Se3  1  0.0  0.89  0.9  1.0

La Zr Se Se
La Zr Se Se 0 3 o o o 0 2 o o o 1 3 o o o 