data_LaCrB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   5.86
_cell_angle_alpha   91.41
_cell_angle_beta   91.41
_cell_angle_gamma   65.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCrB2
_chemical_formula_sum   'La1 Cr1 B2'
_cell_volume   58.42
_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  0.7  0.0  0.69  1.0
  Cr  Cr2  1  0.43  0.0  0.79  1.0
  B  B0  1  0.47  0.0  0.28  1.0
  B  B1  1  0.36  0.0  0.88  1.0

data_LaCrB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   5.86
_cell_angle_alpha   88.59
_cell_angle_beta   88.59
_cell_angle_gamma   65.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCrB2
_chemical_formula_sum   'La1 Cr1 B2'
_cell_volume   58.42
_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  0.3  0.0  0.69  1.0
  Cr  Cr1  1  0.57  0.0  0.79  1.0
  B  B2  1  0.53  0.0  0.28  1.0
  B  B3  1  0.64  0.0  0.88  1.0

La Cr B B
La Cr B B 0 1 o o o 0 2 o o o 1 3 o o o 1 2 o o + 2 3 o o - 