data_CaWSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   6.34
_cell_angle_alpha   103.56
_cell_angle_beta   103.56
_cell_angle_gamma   50.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaWSe2
_chemical_formula_sum   'Ca1 W1 Se2'
_cell_volume   82.72
_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
  W  W3  1  0.98  0.0  0.06  1.0
  Se  Se1  1  0.65  0.0  0.32  1.0
  Se  Se2  1  0.3  0.0  0.81  1.0

data_CaWSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.19
_cell_length_c   6.34
_cell_angle_alpha   103.56
_cell_angle_beta   90.0
_cell_angle_gamma   115.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaWSe2
_chemical_formula_sum   'Ca1 W1 Se2'
_cell_volume   82.72
_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
  W  W1  1  0.0  0.02  0.94  1.0
  Se  Se2  1  0.0  0.35  0.68  1.0
  Se  Se3  1  0.0  0.7  0.19  1.0

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