data_1100167
_chemical_formula_sum    'La Mn O3'
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
LA     0.82400 V.F._Sears_Neutron_News_3_26_(1992)
MN    -0.37300 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
_symmetry_cell_setting                Orthorhombic
_symmetry_space_group_name_H-M       'P B N M'
_symmetry_space_group_name_Hall      '-P 2c 2ab'
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'x+1/2,-y+1/2,-z'
'-x+1/2,y+1/2,-z+1/2'
'-x,-y,z+1/2'
'-x,-y,-z'
'-x+1/2,y+1/2,z'
'x+1/2,-y+1/2,z+1/2'
'x,y,-z+1/2'
_cell_length_a                       5.53649(5)
_cell_length_b                       5.74713(5)
_cell_length_c                       7.69259(7)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    90.00000
_cell_volume                         244.770(4)
_cell_formula_units_Z                ?
_diffrn_source                   'nuclear reactor'
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength           1.22720
_pd_meas_number_of_points         2510
_pd_meas_2theta_range_min         0.00000
_pd_meas_2theta_range_max         125.45000
_pd_meas_2theta_range_inc         0.050000
_pd_proc_ls_prof_R_factor                5.0739
_pd_proc_ls_prof_wR_factor               5.9063
_pd_proc_ls_prof_wR_expected             3.9633
_pd_proc_ls_prof_cR_factor                9.2733
_pd_proc_ls_prof_cwR_factor               9.0514
_pd_proc_ls_prof_cwR_expected             6.0738
_pd_proc_ls_prof_chi2                 2.2208
_pd_proc_ls_prof_echi2                2.2437
_refine_ls_R_I_factor                 4.9552
_refine_ls_number_reflns                   438
_refine_ls_number_parameters                28
_refine_ls_number_restraints                 3
_pd_proc_2theta_range_min               -0.0005
_pd_proc_2theta_range_max              125.4496
_pd_proc_2theta_range_inc              0.050000
_pd_proc_wavelength                    1.227200
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 La    -0.00768(11) 0.04908(12) 0.25000     0.0043(2)   1.00000    Uiso LA
 Mn     0.50000     0.00000     0.00000     0.0026(4)   1.00000    Uiso MN
 O1     0.0743(2)   0.4873(2)   0.25000     0.0062(3)   1.00000    Uiso O
 O2     0.72563(17) 0.30660(17) 0.03842(12) 0.0053(2)   1.00000    Uiso O