data_LaMn2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   2.84
_cell_angle_alpha   102.52
_cell_angle_beta   102.52
_cell_angle_gamma   112.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMn2Cr
_chemical_formula_sum   'La1 Mn2 Cr1'
_cell_volume   59.08
_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  La1  1  0.75  0.0  0.0  1.0
  Mn  Mn2  1  0.82  0.94  0.31  1.0
  Mn  Mn3  1  0.82  0.06  0.31  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_LaMn2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   112.45
_cell_angle_beta   102.52
_cell_angle_gamma   102.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMn2Cr
_chemical_formula_sum   'La1 Mn2 Cr1'
_cell_volume   59.08
_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  0.75  0.0  1.0
  Mn  Mn1  1  0.31  0.82  0.94  1.0
  Mn  Mn2  1  0.31  0.82  0.06  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0

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