data_LaCrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   141.01
_cell_angle_beta   141.01
_cell_angle_gamma   56.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCrBr2
_chemical_formula_sum   'La1 Cr1 Br2'
_cell_volume   103.69
_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  0.14  0.0  0.83  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.66  1.0
  Br  Br1  1  0.0  0.14  0.83  1.0

data_LaCrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   6.42
_cell_angle_alpha   109.49
_cell_angle_beta   109.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCrBr2
_chemical_formula_sum   'La1 Cr1 Br2'
_cell_volume   103.69
_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  0.83  0.69  0.69  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.66  0.66  0.66  1.0
  Br  Br3  1  0.69  0.83  0.69  1.0

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