data_CaSnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   142.99
_cell_angle_beta   142.99
_cell_angle_gamma   53.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSnAs
_chemical_formula_sum   'Ca1 Sn1 As1'
_cell_volume   77.81
_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  0.64  1.0
  Sn  Sn2  1  0.0  0.0  0.81  1.0
  As  As0  1  0.0  0.0  0.27  1.0

data_CaSnAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   116.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaSnAs
_chemical_formula_sum   'Ca2 Sn2 As2'
_cell_volume   155.62
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.36  1.0
  Sn  Sn1  2  0.0  0.0  0.19  1.0
  As  As2  2  0.0  0.0  0.73  1.0

Ca Sn As
Ca Sn As 0 1 o o o 0 2 o o o 