data_LaMn2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.55
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMn2Cr
_chemical_formula_sum   'La1 Mn2 Cr1'
_cell_volume   74.66
_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  0.54  0.77  0.22  1.0
  Mn  Mn2  1  0.0  0.0  0.47  1.0
  Mn  Mn3  1  0.54  0.77  0.84  1.0
  Cr  Cr0  1  0.0  0.0  0.74  1.0

data_LaMn2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.55
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMn2Cr
_chemical_formula_sum   'La1 Mn2 Cr1'
_cell_volume   74.66
_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  0.54  0.77  0.22  1.0
  Mn  Mn1  1  0.0  0.0  0.47  1.0
  Mn  Mn2  1  0.54  0.77  0.84  1.0
  Cr  Cr3  1  0.0  0.0  0.74  1.0

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