data_1011228
_publ_section_title
;
The crystal structures of some carbonates of the calcite group
;
_journal_coden_ASTM              AJSC4K
_journal_name_full               'American Journal of Science, Serie 4(-1920)'
_journal_page_first              317
_journal_page_last               360
_journal_volume                  50
_journal_year                    1920
_chemical_compound_source        'from Lake Co., Colorado'
_chemical_formula_structural     'Mn (C O3)'
_chemical_formula_sum            'Mn O3'
_chemical_name_mineral           Rhodochrosite
_chemical_name_systematic        'Manganese carbonate'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_H-M   'R -3 c RS'
_cell_angle_alpha                47.77
_cell_angle_beta                 47.77
_cell_angle_gamma                47.77
_cell_formula_units_Z            2
_cell_length_a                   5.84
_cell_length_b                   5.84
_cell_length_c                   5.84
_cell_volume                     100.0
_exptl_crystal_density_meas      3.85
_cod_database_code               1011228
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
-y,-x,-z
-x,-z,-y
-z,-y,-x
1/2-x,1/2-y,1/2-z
1/2-y,1/2-z,1/2-x
1/2-z,1/2-x,1/2-y
1/2+y,1/2+x,1/2+z
1/2+x,1/2+z,1/2+y
1/2+z,1/2+y,1/2+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn2+ 2 b 0.25 0.25 0.25 1. 0 d
C1 C4+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 6 e 0.27 -0.27 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2.000
C4+ 4.000
O2- -2.000
