data_CaTeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   136.77
_cell_angle_beta   133.37
_cell_angle_gamma   65.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTeSe2
_chemical_formula_sum   'Ca1 Te1 Se2'
_cell_volume   114.35
_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
  Te  Te3  1  0.0  0.0  0.18  1.0
  Se  Se1  1  0.0  0.44  0.8  1.0
  Se  Se2  1  0.27  0.0  0.38  1.0

data_CaTeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.53
_cell_length_b   4.87
_cell_length_c   6.15
_cell_angle_alpha   113.32
_cell_angle_beta   111.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTeSe2
_chemical_formula_sum   'Ca1 Te1 Se2'
_cell_volume   114.35
_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
  Te  Te1  1  0.82  0.82  0.82  1.0
  Se  Se2  1  0.2  0.64  0.64  1.0
  Se  Se3  1  0.89  0.62  0.89  1.0

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