data_C2_H8_Cl3_Cu_N-without-attached-H
_chemical_name_systematic        'Dimethylammonium Copper Chloride'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 97.5
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   12.09
_cell_length_b                   8.63
_cell_length_c                   14.49
_cell_volume                     1498.905
_chemical_formula_sum            'C2 H8 Cl3 Cu N'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/2, -y, z'
2 '-x, -y, -z'
3 '-x+1/2, y, -z'
4 'x, y, z'
5 'x, -y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, -z+1/2'
7 '-x, y+1/2, -z+1/2'
8 'x+1/2, y+1/2, z+1/2'
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
Cu1 Cu2+ 8 f 0.1137(2) 0.1165(2) 0.0341(1) 1.
Cl1 Cl1- 8 f 0.1148(5) 0.3717(5) 0.0655(4) 1.
Cl2 Cl1- 8 f 0.0650(5) -0.1395(4) 0.0499(3) 1.
Cl3 Cl1- 8 f 0.2842(5) 0.0803(5) 0.1221(3) 1.
N1 N3- 8 f 0.132(2) 0.022(2) 0.354(1) 1.
C1 C4+ 8 f 0.051(2) 0.086(2) 0.282(1) 1.
C2 C4+ 8 f 0.177(3) 0.864(2) 0.342(1) 1.
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+ 4
Cl1- -1
Cu2+ 2
H1- -1
H1+ 1
N3- -3
