data_LaCrB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   32.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCrB2
_chemical_formula_sum   'La1 Cr1 B2'
_cell_volume   55.71
_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  La3  1  0.54  0.0  0.49  1.0
  Cr  Cr2  1  0.0  0.0  0.56  1.0
  B  B0  1  0.0  0.0  0.36  1.0
  B  B1  1  0.54  0.0  0.57  1.0

data_LaCrB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.27
_cell_length_c   5.77
_cell_angle_alpha   106.43
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCrB2
_chemical_formula_sum   'La1 Cr1 B2'
_cell_volume   55.71
_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  0.46  0.49  0.49  1.0
  Cr  Cr1  1  0.0  0.56  0.56  1.0
  B  B2  1  0.0  0.36  0.36  1.0
  B  B3  1  0.46  0.57  0.57  1.0

La Cr B B