data_mp-2815-CONTCAR
_audit_creation_method 'Created with Endeavour Version 1.8b'
_audit_creation_date	2019-11-18
_audit_update_record	2019-11-18
_chemical_formula_sum	'Mo2 S4'
_chemical_formula_weight	320.144
_cell_length_a	 3.1890
_cell_length_b	 3.1890
_cell_length_c	14.8916
_cell_angle_alpha	90.000
_cell_angle_beta	90.000
_cell_angle_gamma	120.000
_cell_volume	131.2
_cell_formula_units_Z	1
_symmetry_int_tables_number	194
_symmetry_space_group_name_H-M	'P 63/m m c'
_symmetry_space_group_name_Hall	'-P_6c_2c'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x-y,x,1/2+z
3 -y,x-y,z
4 -x,-y,1/2+z
5 -x+y,-x,z
6 y,-x+y,1/2+z
7 x-y,-y,-z
8 -x,-x+y,-z
9 y,x,-z
10 -y,-x,1/2-z
11 -x+y,y,1/2-z
12 x,x-y,1/2-z
13 -x,-y,-z
14 -x+y,-x,1/2-z
15 y,-x+y,-z
16 x,y,1/2-z
17 x-y,x,-z
18 -y,x-y,1/2-z
19 -x+y,y,z
20 x,x-y,z
21 -y,-x,z
22 y,x,1/2+z
23 x-y,-y,1/2+z
24 -x,-x+y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Mo	?	1.200
S	?	1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Mo1 Mo  0.6667  0.3333  0.2500  1.000 2 d ? d ? ?
S1 S  0.6667  0.3333  0.8549  1.000 4 f ? d ? ?

