data_Ca2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   6.94
_cell_angle_alpha   33.31
_cell_angle_beta   33.31
_cell_angle_gamma   33.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2S
_chemical_formula_sum   'Ca2 S1'
_cell_volume   89.78
_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  0.88  1.0
  Ca  Ca1  1  0.0  0.0  0.77  1.0
  S  S2  1  0.0  0.0  0.0  1.0

data_Ca2S
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.89
_cell_length_b   3.98
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   109.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2S
_chemical_formula_sum   'Ca4 S2'
_cell_volume   179.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.12  1.0
  Ca  Ca1  2  0.0  0.0  0.23  1.0
  S  S2  2  0.0  0.0  0.0  1.0

Ca Ca S
Ca Ca S 0 1 o o o 0 2 o o + 