data_LaCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   3.72
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   100.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCr3
_chemical_formula_sum   'La1 Cr3'
_cell_volume   68.31
_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  0.87  0.0  0.16  1.0
  Cr  Cr0  1  0.88  0.86  0.35  1.0
  Cr  Cr1  1  0.87  0.86  0.97  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0

data_LaCr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   3.72
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   100.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCr3
_chemical_formula_sum   'La1 Cr3'
_cell_volume   68.31
_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  0.87  0.0  0.16  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.87  0.86  0.97  1.0
  Cr  Cr3  1  0.88  0.86  0.35  1.0

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