#------------------------------------------------------------------------------
#$Date: 2019-10-29 22:28:44 +0100 (mar 29 de oct de 2019) $
#$Revision: 220436 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/30/4003013.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4003013
loop_
_publ_author_name
'Bocarsly, Joshua D.'
'Levin, Emily E.'
'Humphrey, Samuel A.'
'Faske, Tom'
'Donner, Wolfgang'
'Wilson, Stephen D.'
'Seshadri, Ram'
_publ_section_title
;
 Magnetostructural Coupling Drives Magnetocaloric Behavior: The Case of
 MnB versus FeB
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4873
_journal_paper_doi               10.1021/acs.chemmater.9b01476
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'B Mn'
_chemical_formula_sum            'B Mn'
_chemical_formula_weight         65.75
_chemical_name_mineral           MnB
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.563182(6)
_cell_length_b                   2.976850(3)
_cell_length_c                   4.147243(4)
_cell_measurement_temperature    300
_cell_volume                     68.68149(12)
_computing_structure_refinement  'Topas Academic v6'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'APS, Beamline 11-bm'
_diffrn_radiation_wavelength     0.414581
_diffrn_source                   synchrotron
_pd_instr_location               'Argonne National Laboratory'
_pd_proc_2theta_range_inc        0.00099844
_pd_proc_2theta_range_max        50
_pd_proc_2theta_range_min        3
_pd_proc_ls_prof_R_factor        7.2079
_pd_proc_ls_prof_wR_expected     5.0320
_pd_proc_ls_prof_wR_factor       9.704
_pd_spec_mounting
'polycrystalline powder in 0.8 mm dia. kapton kapillary'
_refine_ls_goodness_of_fit_all   1.93
_cod_data_source_file            cm9b01476_si_003.cif
_cod_data_source_block           MnB
_cod_original_cell_volume        68.68149(11)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4003013
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z '
'-x+1/2, -y, z+1/2 '
'-x+1/2, y+1/2, z+1/2 '
'x, -y+1/2, z '
'-x, -y, -z '
'x+1/2, -y+1/2, -z+1/2 '
'x+1/2, y, -z+1/2 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Mn1 Mn 4 0.17588(2) 0.25 0.12083(3) 1 0.158(2)
B1 B 4 0.0341(2) 0.25 0.6128(3) 1 0.35(1)
