data_CaMnBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   139.93
_cell_angle_beta   137.61
_cell_angle_gamma   59.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnBi2
_chemical_formula_sum   'Ca1 Mn1 Bi2'
_cell_volume   107.6
_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  Ca2  1  0.0  0.0  0.51  1.0
  Mn  Mn3  1  0.0  0.28  0.87  1.0
  Bi  Bi0  1  0.0  0.0  0.81  1.0
  Bi  Bi1  1  0.16  0.0  0.68  1.0

data_CaMnBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.56
_cell_length_c   6.3
_cell_angle_alpha   111.2
_cell_angle_beta   110.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnBi2
_chemical_formula_sum   'Ca1 Mn1 Bi2'
_cell_volume   107.6
_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  0.49  0.49  0.49  1.0
  Mn  Mn1  1  0.13  0.41  0.41  1.0
  Bi  Bi2  1  0.19  0.19  0.19  1.0
  Bi  Bi3  1  0.48  0.32  0.48  1.0

Ca Mn Bi Bi
Ca Mn Bi Bi 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 