data_Ca2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   129.6
_cell_angle_beta   126.93
_cell_angle_gamma   76.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HgTe
_chemical_formula_sum   'Ca2 Hg1 Te1'
_cell_volume   116.29
_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  0.47  0.0  0.25  1.0
  Ca  Ca1  1  0.0  0.59  0.31  1.0
  Hg  Hg2  1  0.0  0.0  0.56  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

data_Ca2HgTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.93
_cell_length_b   5.17
_cell_length_c   5.79
_cell_angle_alpha   116.54
_cell_angle_beta   115.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HgTe
_chemical_formula_sum   'Ca2 Hg1 Te1'
_cell_volume   116.29
_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  0.25  0.78  1.0
  Ca  Ca1  1  0.41  0.72  0.72  1.0
  Hg  Hg2  1  0.0  0.56  0.56  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

Ca Ca Hg Te
Ca Ca Hg Te 0 3 o o o 0 2 + o o 1 2 o + o 1 3 o o o 2 3 o o + 