data_CaRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   6.75
_cell_angle_alpha   149.78
_cell_angle_beta   147.93
_cell_angle_gamma   44.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRuSe2
_chemical_formula_sum   'Ca1 Ru1 Se2'
_cell_volume   82.06
_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  0.79  1.0
  Ru  Ru1  1  0.0  0.87  0.7  1.0
  Se  Se2  1  0.0  0.0  0.72  1.0
  Se  Se3  1  0.76  0.0  0.78  1.0

data_CaRuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.73
_cell_length_c   6.75
_cell_angle_alpha   106.03
_cell_angle_beta   105.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRuSe2
_chemical_formula_sum   'Ca1 Ru1 Se2'
_cell_volume   82.06
_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  0.21  0.21  0.21  1.0
  Ru  Ru1  1  0.3  0.16  0.16  1.0
  Se  Se2  1  0.28  0.28  0.28  1.0
  Se  Se3  1  0.98  0.22  0.98  1.0

Ca Ru Se Se
Ca Ru Se Se 0 1 o - o 0 2 o o o 0 3 - o o 1 3 - + o 