# generated using pymatgen
data_Ca(MnS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.81519059
_cell_length_b   7.81519059
_cell_length_c   7.81519127
_cell_angle_alpha   52.81862158
_cell_angle_beta   52.81862158
_cell_angle_gamma   52.81862363
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(MnS2)4
_chemical_formula_sum   'Ca1 Mn4 S8'
_cell_volume   280.67719582
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn1  1  0.00000000  0.50000000  0.50000000  1.0
  Mn  Mn2  1  0.50000000  -0.00000000  0.50000000  1.0
  Mn  Mn3  1  0.50000000  0.50000000  -0.00000000  1.0
  Mn  Mn4  1  0.00000000  -0.00000000  -0.00000000  1.0
  S  S5  1  0.27857469  0.76187910  0.76187910  1.0
  S  S6  1  0.23812090  0.23812090  0.72142531  1.0
  S  S7  1  0.72142531  0.23812090  0.23812090  1.0
  S  S8  1  0.23812090  0.72142531  0.23812090  1.0
  S  S9  1  0.26930985  0.26930985  0.26930985  1.0
  S  S10  1  0.73069015  0.73069015  0.73069015  1.0
  S  S11  1  0.76187910  0.27857469  0.76187910  1.0
  S  S12  1  0.76187910  0.76187910  0.27857469  1.0