data_CaHg2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   120.9
_cell_angle_beta   119.34
_cell_angle_gamma   89.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHg2As
_chemical_formula_sum   'Ca1 Hg2 As1'
_cell_volume   99.76
_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  Ca1  1  0.0  0.0  0.85  1.0
  Hg  Hg2  1  0.0  0.63  0.68  1.0
  Hg  Hg3  1  0.0  0.0  0.51  1.0
  As  As0  1  0.0  0.63  0.03  1.0

data_CaHg2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.14
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.66
_cell_angle_beta   60.45
_cell_angle_gamma   60.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHg2As
_chemical_formula_sum   'Ca1 Hg2 As1'
_cell_volume   99.76
_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  0.85  0.0  0.15  1.0
  Hg  Hg1  1  0.51  0.0  0.49  1.0
  Hg  Hg2  1  0.68  0.0  0.95  1.0
  As  As3  1  0.03  0.0  0.6  1.0

Ca Hg Hg As