data_LaCr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   5.18
_cell_angle_alpha   101.93
_cell_angle_beta   101.93
_cell_angle_gamma   41.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCr2Se
_chemical_formula_sum   'La1 Cr2 Se1'
_cell_volume   77.59
_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  0.92  0.0  0.53  1.0
  Cr  Cr0  1  0.41  0.0  0.63  1.0
  Cr  Cr1  1  0.42  0.0  0.42  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_LaCr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.81
_cell_length_c   5.18
_cell_angle_alpha   101.93
_cell_angle_beta   90.0
_cell_angle_gamma   110.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCr2Se
_chemical_formula_sum   'La1 Cr2 Se1'
_cell_volume   77.59
_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  0.08  0.47  1.0
  Cr  Cr1  1  0.0  0.58  0.58  1.0
  Cr  Cr2  1  0.0  0.59  0.37  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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