data_CaMn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   4.98
_cell_angle_alpha   111.6
_cell_angle_beta   111.6
_cell_angle_gamma   36.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Hg
_chemical_formula_sum   'Ca1 Mn2 Hg1'
_cell_volume   85.35
_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  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.66  0.0  0.38  1.0
  Mn  Mn3  1  0.05  0.0  0.21  1.0
  Hg  Hg1  1  0.35  0.0  0.3  1.0

data_CaMn2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.98
_cell_length_c   5.6
_cell_angle_alpha   111.6
_cell_angle_beta   108.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Hg
_chemical_formula_sum   'Ca1 Mn2 Hg1'
_cell_volume   85.35
_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  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.21  0.05  1.0
  Mn  Mn2  1  0.0  0.38  0.66  1.0
  Hg  Hg3  1  0.0  0.3  0.35  1.0

Ca Mn Mn Hg