data_Ca2InHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   121.96
_cell_angle_beta   117.45
_cell_angle_gamma   90.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InHg
_chemical_formula_sum   'Ca2 In1 Hg1'
_cell_volume   124.15
_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  0.71  0.0  0.89  1.0
  Ca  Ca1  1  0.0  0.9  0.04  1.0
  In  In3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.94  1.0

data_Ca2InHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.43
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   62.55
_cell_angle_beta   60.98
_cell_angle_gamma   60.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InHg
_chemical_formula_sum   'Ca2 In1 Hg1'
_cell_volume   124.15
_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  0.04  0.0  0.86  1.0
  Ca  Ca1  1  0.18  0.71  0.11  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.94  0.0  0.06  1.0

Ca Ca In Hg
Ca Ca In Hg 0 1 + - + 0 2 + o + 0 3 + o o 1 2 o + o 2 3 o o - 