data_Ca(CoS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   61.19
_cell_angle_beta   61.19
_cell_angle_gamma   61.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(CoS2)4
_chemical_formula_sum   'Ca1 Co4 S8'
_cell_volume   230.56
_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  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.0  0.28  1.0
  Co  Co2  1  0.0  0.0  0.52  1.0
  Co  Co3  1  0.74  1.0  0.52  1.0
  Co  Co4  1  0.26  1.0  0.52  1.0
  S  S5  1  0.47  0.15  0.73  1.0
  S  S6  1  0.0  0.7  0.73  1.0
  S  S7  1  0.53  0.15  0.73  1.0
  S  S8  1  0.0  0.0  0.14  1.0
  S  S9  1  0.0  0.0  0.42  1.0
  S  S10  1  0.0  0.3  0.83  1.0
  S  S11  1  0.47  0.85  0.83  1.0
  S  S12  1  0.53  0.85  0.83  1.0

data_Ca(CoS2)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   61.19
_cell_angle_beta   61.19
_cell_angle_gamma   61.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(CoS2)4
_chemical_formula_sum   'Ca1 Co4 S8'
_cell_volume   230.56
_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  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.0  0.72  1.0
  Co  Co2  1  0.0  0.26  0.48  1.0
  Co  Co3  1  0.0  0.74  0.48  1.0
  Co  Co4  1  1.0  -0.0  0.48  1.0
  S  S5  1  0.0  0.0  0.58  1.0
  S  S6  1  0.0  0.0  0.86  1.0
  S  S7  1  0.15  0.47  0.17  1.0
  S  S8  1  0.15  0.53  0.17  1.0
  S  S9  1  0.3  0.0  0.27  1.0
  S  S10  1  0.7  -0.0  0.17  1.0
  S  S11  1  0.85  0.47  0.27  1.0
  S  S12  1  0.85  0.53  0.27  1.0

Ca Co Co Co Co S S S S S S S S