data_CaTe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   5.22
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   104.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTe2Se
_chemical_formula_sum   'Ca1 Te2 Se1'
_cell_volume   123.35
_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  0.93  0.0  0.23  1.0
  Te  Te2  1  0.66  0.0  0.74  1.0
  Te  Te3  1  0.82  0.61  0.84  1.0
  Se  Se1  1  0.66  0.61  0.73  1.0

data_CaTe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   5.22
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   104.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTe2Se
_chemical_formula_sum   'Ca1 Te2 Se1'
_cell_volume   123.35
_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  0.93  0.0  0.23  1.0
  Te  Te1  1  0.66  0.0  0.74  1.0
  Te  Te2  1  0.82  0.61  0.84  1.0
  Se  Se3  1  0.66  0.61  0.73  1.0

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