# A square molecule with one carbon on a special position
data_square
_symmetry_space_group_name_H-M  'P 1 2 1'
_cell_length_a 5.00
_cell_length_b 6.00
_cell_length_c 7.00
_cell_angle_alpha 90
_cell_angle_beta 100
_cell_angle_gamma 90
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
## C1 0    0    0
## C2 1.5  0    0
## C3 0    0    1.5
## C4 1.5  0    1.5
C1  0.0000  0.0000  0.0000
C2  0.3000  0.0000  0.0000
C3  0.0529  0.0000  0.2176
C4  0.3529  0.0000  0.2176
