data_Ca3CrH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3CrH
_chemical_formula_sum   'Ca3 Cr1 H1'
_cell_volume   125.85
_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  0.51  0.0  1.0
  Ca  Ca2  1  0.0  0.0  0.51  1.0
  Ca  Ca3  1  0.51  0.0  0.0  1.0
  Cr  Cr0  1  0.51  0.51  0.51  1.0
  H  H4  1  0.0  0.0  0.0  1.0

data_Ca3CrH
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   Ca3CrH
_chemical_formula_sum   'Ca3 Cr1 H1'
_cell_volume   125.85
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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  3  0.0  0.0  0.5  1.0
  Cr  Cr1  1  0.5  0.5  0.5  1.0
  H  H2  1  0.0  0.0  0.0  1.0

Ca Ca Ca Cr H
Ca Ca Ca Cr H 0 4 o o o 0 4 o + o 0 3 o o o 0 3 o o - 0 3 - o o 0 3 - o - 1 4 o o o 1 4 o o + 1 3 o o o 1 3 o - o 1 3 - o o 1 3 - - o 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o o - 2 3 o - o 2 3 o - - 
Ca3CrH is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded in a linear geometry to four equivalent Cr(1) and two equivalent H(1) atoms. There are a spread of Ca(1)-Cr(1) bond distances ranging from 3.50-3.58 Å. There is one shorter (2.48 Å) and one longer (2.53 Å) Ca(1)-H(1) bond length. Cr(1) is bonded to twelve equivalent Ca(1) atoms to form CrCa12 cuboctahedra that share corners with twelve equivalent Cr(1)Ca12 cuboctahedra, faces with six equivalent Cr(1)Ca12 cuboctahedra, and faces with eight equivalent H(1)Ca6 octahedra. H(1) is bonded to six equivalent Ca(1) atoms to form HCa6 octahedra that share corners with six equivalent H(1)Ca6 octahedra and faces with eight equivalent Cr(1)Ca12 cuboctahedra. The corner-sharing octahedra are not tilted.