data_CaHgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   7.2
_cell_angle_alpha   91.54
_cell_angle_beta   91.54
_cell_angle_gamma   57.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHgSe2
_chemical_formula_sum   'Ca1 Hg1 Se2'
_cell_volume   125.52
_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
  Hg  Hg1  1  0.87  0.0  0.6  1.0
  Se  Se2  1  0.59  0.0  0.48  1.0
  Se  Se3  1  0.14  0.0  0.72  1.0

data_CaHgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   4.54
_cell_length_c   7.2
_cell_angle_alpha   91.54
_cell_angle_beta   90.0
_cell_angle_gamma   118.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHgSe2
_chemical_formula_sum   'Ca1 Hg1 Se2'
_cell_volume   125.52
_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
  Hg  Hg1  1  0.0  0.13  0.4  1.0
  Se  Se2  1  0.0  0.41  0.52  1.0
  Se  Se3  1  0.0  0.86  0.28  1.0

Ca Hg Se Se